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

C25H30ClF2N7O2 — CID 121253564

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

4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253564) has the molecular formula C25H30ClF2N7O2 and a molecular weight of 534.01 g/mol. Its IUPAC name is 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121253564
• Molecular Formula: C25H30ClF2N7O2
• Molecular Weight: 534.01 g/mol
• Exact Mass: 533.21
• IUPAC Name: 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: C[C@]1(O)CCC[C@@H](Nc2ncc3nc(Nc4c(F)cc(Cl)cc4F)n(C4CCC(C(N)=O)CC4)c3n2)C1
• InChI: InChI=1S/C25H30ClF2N7O2/c1-25(37)8-2-3-15(11-25)31-23-30-12-19-22(34-23)35(16-6-4-13(5-7-16)21(29)36)24(32-19)33-20-17(27)9-14(26)10-18(20)28/h9-10,12-13,15-16,37H,2-8,11H2,1H3,(H2,29,36)(H,32,33)(H,30,31,34)/t13?,15-,16?,25+/m1/s1
• InChIKey: JWMRWDLWAOQEKW-HAULQFEASA-N
• XLogP: 4.82
• TPSA: 130.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.01
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121253564) is 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is C[C@]1(O)CCC[C@@H](Nc2ncc3nc(Nc4c(F)cc(Cl)cc4F)n(C4CCC(C(N)=O)CC4)c3n2)C1.

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

The InChIKey is JWMRWDLWAOQEKW-HAULQFEASA-N. The full InChI is InChI=1S/C25H30ClF2N7O2/c1-25(37)8-2-3-15(11-25)31-23-30-12-19-22(34-23)35(16-6-4-13(5-7-16)21(29)36)24(32-19)33-20-17(27)9-14(26)10-18(20)28/h9-10,12-13,15-16,37H,2-8,11H2,1H3,(H2,29,36)(H,32,33)(H,30,31,34)/t13?,15-,16?,25+/m1/s1.

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

4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 534.01 g/mol, XLogP of 4.82, 6 rotatable bonds, 4 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-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).