4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide

C24H28ClF2N7O2 — CID 121253491

About 4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide

4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253491) has the molecular formula C24H28ClF2N7O2 and a molecular weight of 519.98 g/mol. Its IUPAC name is 4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121253491
• Molecular Formula: C24H28ClF2N7O2
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.20
• IUPAC Name: 4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3F)nc3cnc(NC4CCCOCC4)nc32)CC1
• InChI: InChI=1S/C24H28ClF2N7O2/c25-14-10-17(26)20(18(27)11-14)32-24-31-19-12-29-23(30-15-2-1-8-36-9-7-15)33-22(19)34(24)16-5-3-13(4-6-16)21(28)35/h10-13,15-16H,1-9H2,(H2,28,35)(H,31,32)(H,29,30,33)
• InChIKey: JOOAOHXQSZVDNK-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 119.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	4.70
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-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121253491) is 4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3F)nc3cnc(NC4CCCOCC4)nc32)CC1.

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

The InChIKey is JOOAOHXQSZVDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N7O2/c25-14-10-17(26)20(18(27)11-14)32-24-31-19-12-29-23(30-15-2-1-8-36-9-7-15)33-22(19)34(24)16-5-3-13(4-6-16)21(28)35/h10-13,15-16H,1-9H2,(H2,28,35)(H,31,32)(H,29,30,33).

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

4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 519.98 g/mol, XLogP of 4.70, 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-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).