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

C25H28F2N8O2 — CID 146587083

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

4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 146587083) has the molecular formula C25H28F2N8O2 and a molecular weight of 510.55 g/mol. Its IUPAC name is 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 146587083
• Molecular Formula: C25H28F2N8O2
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.23
• IUPAC Name: 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: N#Cc1cc(F)c(Nc2nc3cnc(N[C@@H]4CCCC(O)C4)nc3n2C2CCC(C(N)=O)CC2)c(F)c1
• InChI: InChI=1S/C25H28F2N8O2/c26-18-8-13(11-28)9-19(27)21(18)33-25-32-20-12-30-24(31-15-2-1-3-17(36)10-15)34-23(20)35(25)16-6-4-14(5-7-16)22(29)37/h8-9,12,14-17,36H,1-7,10H2,(H2,29,37)(H,32,33)(H,30,31,34)/t14?,15-,16?,17?/m1/s1
• InChIKey: RJZCGTZPJQVFED-ZKDDFBJFSA-N
• XLogP: 3.65
• TPSA: 154.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 146587083) is 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is N#Cc1cc(F)c(Nc2nc3cnc(N[C@@H]4CCCC(O)C4)nc3n2C2CCC(C(N)=O)CC2)c(F)c1.

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

The InChIKey is RJZCGTZPJQVFED-ZKDDFBJFSA-N. The full InChI is InChI=1S/C25H28F2N8O2/c26-18-8-13(11-28)9-19(27)21(18)33-25-32-20-12-30-24(31-15-2-1-3-17(36)10-15)34-23(20)35(25)16-6-4-14(5-7-16)22(29)37/h8-9,12,14-17,36H,1-7,10H2,(H2,29,37)(H,32,33)(H,30,31,34)/t14?,15-,16?,17?/m1/s1.

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

4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 510.55 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 146587083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).