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

C24H28Cl2FN7O2 — CID 121253973

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

4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3S)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253973) has the molecular formula C24H28Cl2FN7O2 and a molecular weight of 536.44 g/mol. Its IUPAC name is 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3S)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3S)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121253973
• Molecular Formula: C24H28Cl2FN7O2
• Molecular Weight: 536.44 g/mol
• Exact Mass: 535.17
• IUPAC Name: 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3S)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3Cl)nc3cnc(N[C@@H]4CCC[C@H](O)C4)nc32)CC1
• InChI: InChI=1S/C24H28Cl2FN7O2/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+/m1/s1
• InChIKey: UEJPHBZPDHHWNB-UHDQLFAASA-N
• XLogP: 4.95
• 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	536.44
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3S)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121253973) is 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3S)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3S)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3Cl)nc3cnc(N[C@@H]4CCC[C@H](O)C4)nc32)CC1.

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

The InChIKey is UEJPHBZPDHHWNB-UHDQLFAASA-N. The full InChI is InChI=1S/C24H28Cl2FN7O2/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+/m1/s1.

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

4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3S)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 536.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3S)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).