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

C23H24ClF4N7O — CID 121253251

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

4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253251) has the molecular formula C23H24ClF4N7O and a molecular weight of 525.94 g/mol. Its IUPAC name is 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121253251
• Molecular Formula: C23H24ClF4N7O
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.17
• IUPAC Name: 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3F)nc3cnc(N[C@@H]4CCC(F)(F)C4)nc32)CC1
• InChI: InChI=1S/C23H24ClF4N7O/c24-12-7-15(25)18(16(26)8-12)33-22-32-17-10-30-21(31-13-5-6-23(27,28)9-13)34-20(17)35(22)14-3-1-11(2-4-14)19(29)36/h7-8,10-11,13-14H,1-6,9H2,(H2,29,36)(H,32,33)(H,30,31,34)/t11?,13-,14?/m1/s1
• InChIKey: AMQGIENEANFTMH-HRDQMINSSA-N
• XLogP: 5.32
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121253251) is 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3F)nc3cnc(N[C@@H]4CCC(F)(F)C4)nc32)CC1.

What is the InChIKey of 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is AMQGIENEANFTMH-HRDQMINSSA-N. The full InChI is InChI=1S/C23H24ClF4N7O/c24-12-7-15(25)18(16(26)8-12)33-22-32-17-10-30-21(31-13-5-6-23(27,28)9-13)34-20(17)35(22)14-3-1-11(2-4-14)19(29)36/h7-8,10-11,13-14H,1-6,9H2,(H2,29,36)(H,32,33)(H,30,31,34)/t11?,13-,14?/m1/s1.

What are the key properties of 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide?

4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 525.94 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).