4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide

C25H30ClF2N7O2 — CID 121254070

About 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254070) 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-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121254070
• Molecular Formula: C25H30ClF2N7O2
• Molecular Weight: 534.01 g/mol
• Exact Mass: 533.21
• IUPAC Name: 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3F)nc3cnc(NC[C@@H]4CCCC[C@@H]4O)nc32)CC1
• InChI: InChI=1S/C25H30ClF2N7O2/c26-15-9-17(27)21(18(28)10-15)33-25-32-19-12-31-24(30-11-14-3-1-2-4-20(14)36)34-23(19)35(25)16-7-5-13(6-8-16)22(29)37/h9-10,12-14,16,20,36H,1-8,11H2,(H2,29,37)(H,32,33)(H,30,31,34)/t13?,14-,16?,20-/m0/s1
• InChIKey: HHIMWZQXBMUNRD-DNUKQYJSSA-N
• XLogP: 4.68
• TPSA: 130.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.01
LogP ≤ 5	4.68
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-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide (CID 121254070) is 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3F)nc3cnc(NC[C@@H]4CCCC[C@@H]4O)nc32)CC1.

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

The InChIKey is HHIMWZQXBMUNRD-DNUKQYJSSA-N. The full InChI is InChI=1S/C25H30ClF2N7O2/c26-15-9-17(27)21(18(28)10-15)33-25-32-19-12-31-24(30-11-14-3-1-2-4-20(14)36)34-23(19)35(25)16-7-5-13(6-8-16)22(29)37/h9-10,12-14,16,20,36H,1-8,11H2,(H2,29,37)(H,32,33)(H,30,31,34)/t13?,14-,16?,20-/m0/s1.

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

4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 534.01 g/mol, XLogP of 4.68, 7 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-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).