4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide

C24H24F4N8O — CID 121253739

IUPAC4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESN#Cc1cc(F)c(Nc2nc3cnc(N[C@@H]4CCC(F)(F)C4)nc3n2C2CCC(C(N)=O)CC2)c(F)c1
InChIInChI=1S/C24H24F4N8O/c25-16-7-12(10-29)8-17(26)19(16)34-23-33-18-11-31-22(32-14-5-6-24(27,28)9-14)35-21(18)36(23)15-3-1-13(2-4-15)20(30)37/h7-8,11,13-15H,1-6,9H2,(H2,30,37)(H,33,34)(H,31,32,35)/t13?,14-,15?/m1/s1
InChIKeyAHLDXEVWRSAYRE-SHARSMKWSA-N
MW516.50 g/mol
LogP4.54
Rot. Bonds6

About 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253739) has the molecular formula C24H24F4N8O and a molecular weight of 516.50 g/mol. Its IUPAC name is 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121253739
Molecular FormulaC24H24F4N8O
Molecular Weight516.50 g/mol
Exact Mass516.20
IUPAC Name4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESN#Cc1cc(F)c(Nc2nc3cnc(N[C@@H]4CCC(F)(F)C4)nc3n2C2CCC(C(N)=O)CC2)c(F)c1
InChIInChI=1S/C24H24F4N8O/c25-16-7-12(10-29)8-17(26)19(16)34-23-33-18-11-31-22(32-14-5-6-24(27,28)9-14)35-21(18)36(23)15-3-1-13(2-4-15)20(30)37/h7-8,11,13-15H,1-6,9H2,(H2,30,37)(H,33,34)(H,31,32,35)/t13?,14-,15?/m1/s1
InChIKeyAHLDXEVWRSAYRE-SHARSMKWSA-N
XLogP4.54
TPSA134.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121253739) is 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide is N#Cc1cc(F)c(Nc2nc3cnc(N[C@@H]4CCC(F)(F)C4)nc3n2C2CCC(C(N)=O)CC2)c(F)c1.
What is the InChIKey of 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is AHLDXEVWRSAYRE-SHARSMKWSA-N. The full InChI is InChI=1S/C24H24F4N8O/c25-16-7-12(10-29)8-17(26)19(16)34-23-33-18-11-31-22(32-14-5-6-24(27,28)9-14)35-21(18)36(23)15-3-1-13(2-4-15)20(30)37/h7-8,11,13-15H,1-6,9H2,(H2,30,37)(H,33,34)(H,31,32,35)/t13?,14-,15?/m1/s1.
What are the key properties of 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 516.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).