N4,N6-Bis[3-[[5-[(aminoiminomethyl)amino]-1-oxopentyl]amino]-2-[(3R)-3-pyrrolidinyloxy]-5-(trifluoromethyl)phenyl]-4,6-pyrimidinedicarboxamide

CAS Registry Number®

1224095-98-0
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CAS Name

N4,N6-Bis[3-[[5-[(aminoiminomethyl)amino]-1-oxopentyl]amino]-2-[(3R)-3-pyrrolidinyloxy]-5-(trifluoromethyl)phenyl]-4,6-pyrimidinedicarboxamide

Molecular Formula

C40H50F6N14O6

Molecular Mass

936.91

Cite this Page

N4,N6-Bis[3-[[5-[(aminoiminomethyl)amino]-1-oxopentyl]amino]-2-[(3R)-3-pyrrolidinyloxy]-5-(trifluoromethyl)phenyl]-4,6-pyrimidinedicarboxamide.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1224095-98-0 (retrieved 2024-05-18) (CAS RN: 1224095-98-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C40H50F6N14O6/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t23-,24-/m1/s1

InChIKey

InChIKey=QPDYBCZNGUJZDK-DNQXCXABSA-N

SMILES

O(C1=C(NC(=O)C=2C=C(C(NC3=C(O[C@@H]4CCNC4)C(NC(CCCCNC(=N)N)=O)=CC(C(F)(F)F)=C3)=O)N=CN2)C=C(C(F)(F)F)C=C1NC(CCCCNC(=N)N)=O)[C@@H]5CCNC5

Canonical SMILES

O=C(NC=1C=C(C=C(NC(=O)CCCCNC(=N)N)C1OC2CNCC2)C(F)(F)F)C3=NC=NC(=C3)C(=O)NC=4C=C(C=C(NC(=O)CCCCNC(=N)N)C4OC5CNCC5)C(F)(F)F

Other Names for this Substance

  • 4,6-Pyrimidinedicarboxamide, N4,N6-bis[3-[[5-[(aminoiminomethyl)amino]-1-oxopentyl]amino]-2-[(3R)-3-pyrrolidinyloxy]-5-(trifluoromethyl)phenyl]-
  • N4,N6-Bis[3-[[5-[(aminoiminomethyl)amino]-1-oxopentyl]amino]-2-[(3R)-3-pyrrolidinyloxy]-5-(trifluoromethyl)phenyl]-4,6-pyrimidinedicarboxamide
  • PMX 30063
  • Brilacidin

Deleted or Replaced CAS Registry Numbers

1236042-13-9

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