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

C23H26ClF2N7O2 — CID 121254468

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

4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254468) has the molecular formula C23H26ClF2N7O2 and a molecular weight of 505.96 g/mol. Its IUPAC name is 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121254468
• Molecular Formula: C23H26ClF2N7O2
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.18
• IUPAC Name: 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3F)nc3cnc(N[C@H]4CCCOC4)nc32)CC1
• InChI: InChI=1S/C23H26ClF2N7O2/c24-13-8-16(25)19(17(26)9-13)31-23-30-18-10-28-22(29-14-2-1-7-35-11-14)32-21(18)33(23)15-5-3-12(4-6-15)20(27)34/h8-10,12,14-15H,1-7,11H2,(H2,27,34)(H,30,31)(H,28,29,32)/t12?,14-,15?/m0/s1
• InChIKey: CXEPFQCTCPLNOV-BLZCZZARSA-N
• XLogP: 4.31
• TPSA: 119.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121254468) is 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3F)nc3cnc(N[C@H]4CCCOC4)nc32)CC1.

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

The InChIKey is CXEPFQCTCPLNOV-BLZCZZARSA-N. The full InChI is InChI=1S/C23H26ClF2N7O2/c24-13-8-16(25)19(17(26)9-13)31-23-30-18-10-28-22(29-14-2-1-7-35-11-14)32-21(18)33(23)15-5-3-12(4-6-15)20(27)34/h8-10,12,14-15H,1-7,11H2,(H2,27,34)(H,30,31)(H,28,29,32)/t12?,14-,15?/m0/s1.

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

4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 505.96 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).