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

C25H28Cl2F3N7O3 — CID 121263759

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

4-[8-[2,6-dichloro-4-(trifluoromethoxy)anilino]-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121263759) has the molecular formula C25H28Cl2F3N7O3 and a molecular weight of 602.45 g/mol. Its IUPAC name is 4-[8-[2,6-dichloro-4-(trifluoromethoxy)anilino]-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-[2,6-dichloro-4-(trifluoromethoxy)anilino]-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121263759
• Molecular Formula: C25H28Cl2F3N7O3
• Molecular Weight: 602.45 g/mol
• Exact Mass: 601.16
• IUPAC Name: 4-[8-[2,6-dichloro-4-(trifluoromethoxy)anilino]-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(n2c(Nc3c(Cl)cc(OC(F)(F)F)cc3Cl)nc3cnc(N[C@@H]4CCCC(O)C4)nc32)CC1
• InChI: InChI=1S/C25H28Cl2F3N7O3/c26-17-9-16(40-25(28,29)30)10-18(27)20(17)35-24-34-19-11-32-23(33-13-2-1-3-15(38)8-13)36-22(19)37(24)14-6-4-12(5-7-14)21(31)39/h9-15,38H,1-8H2,(H2,31,39)(H,34,35)(H,32,33,36)/t12?,13-,14?,15?/m1/s1
• InChIKey: MIYKILBBHUSFHX-MXTXEEQBSA-N
• XLogP: 5.71
• TPSA: 140.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.45
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[8-[2,6-dichloro-4-(trifluoromethoxy)anilino]-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121263759) is 4-[8-[2,6-dichloro-4-(trifluoromethoxy)anilino]-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

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

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

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

The InChIKey is MIYKILBBHUSFHX-MXTXEEQBSA-N. The full InChI is InChI=1S/C25H28Cl2F3N7O3/c26-17-9-16(40-25(28,29)30)10-18(27)20(17)35-24-34-19-11-32-23(33-13-2-1-3-15(38)8-13)36-22(19)37(24)14-6-4-12(5-7-14)21(31)39/h9-15,38H,1-8H2,(H2,31,39)(H,34,35)(H,32,33,36)/t12?,13-,14?,15?/m1/s1.

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

4-[8-[2,6-dichloro-4-(trifluoromethoxy)anilino]-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 602.45 g/mol, XLogP of 5.71, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[2,6-dichloro-4-(trifluoromethoxy)anilino]-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121263759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).