4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide

C24H29ClFN7O2 — CID 121253809

About 4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide

4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253809) has the molecular formula C24H29ClFN7O2 and a molecular weight of 501.99 g/mol. Its IUPAC name is 4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121253809
• Molecular Formula: C24H29ClFN7O2
• Molecular Weight: 501.99 g/mol
• Exact Mass: 501.21
• IUPAC Name: 4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
• SMILES: Cc1cc(F)c(Nc2nc3cnc(NC4CCOCC4)nc3n2C2CCC(C(N)=O)CC2)cc1Cl
• InChI: InChI=1S/C24H29ClFN7O2/c1-13-10-18(26)19(11-17(13)25)30-24-31-20-12-28-23(29-15-6-8-35-9-7-15)32-22(20)33(24)16-4-2-14(3-5-16)21(27)34/h10-12,14-16H,2-9H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32)
• InChIKey: LCASESPOKNUJQE-UHFFFAOYSA-N
• XLogP: 4.48
• 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	501.99
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide (CID 121253809) is 4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is Cc1cc(F)c(Nc2nc3cnc(NC4CCOCC4)nc3n2C2CCC(C(N)=O)CC2)cc1Cl.

What is the InChIKey of 4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is LCASESPOKNUJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN7O2/c1-13-10-18(26)19(11-17(13)25)30-24-31-20-12-28-23(29-15-6-8-35-9-7-15)32-22(20)33(24)16-4-2-14(3-5-16)21(27)34/h10-12,14-16H,2-9H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32).

What are the key properties of 4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide?

4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 501.99 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).