4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide

C24H28F3N7O2 — CID 121261091

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

4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121261091) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121261091
• Molecular Formula: C24H28F3N7O2
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.23
• IUPAC Name: 4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(NC4CCC[C@H](O)C4)nc32)CC1
• InChI: InChI=1S/C24H28F3N7O2/c25-13-8-17(26)20(18(27)9-13)32-24-31-19-11-29-23(30-14-2-1-3-16(35)10-14)33-22(19)34(24)15-6-4-12(5-7-15)21(28)36/h8-9,11-12,14-16,35H,1-7,10H2,(H2,28,36)(H,31,32)(H,29,30,33)/t12?,14?,15?,16-/m0/s1
• InChIKey: DYFWFCFOOOYMRN-PMDNPJMJSA-N
• XLogP: 3.92
• TPSA: 130.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121261091) is 4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(NC4CCC[C@H](O)C4)nc32)CC1.

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

The InChIKey is DYFWFCFOOOYMRN-PMDNPJMJSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c25-13-8-17(26)20(18(27)9-13)32-24-31-19-11-29-23(30-14-2-1-3-16(35)10-14)33-22(19)34(24)15-6-4-12(5-7-15)21(28)36/h8-9,11-12,14-16,35H,1-7,10H2,(H2,28,36)(H,31,32)(H,29,30,33)/t12?,14?,15?,16-/m0/s1.

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

4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121261091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).