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

C29H31Cl2FN8O — CID 121254119

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

4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(3R)-1-phenylpiperidin-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254119) has the molecular formula C29H31Cl2FN8O and a molecular weight of 597.53 g/mol. Its IUPAC name is 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(3R)-1-phenylpiperidin-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(3R)-1-phenylpiperidin-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121254119
• Molecular Formula: C29H31Cl2FN8O
• Molecular Weight: 597.53 g/mol
• Exact Mass: 596.20
• IUPAC Name: 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(3R)-1-phenylpiperidin-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3Cl)nc3cnc(N[C@@H]4CCCN(c5ccccc5)C4)nc32)CC1
• InChI: InChI=1S/C29H31Cl2FN8O/c30-18-13-22(31)25(23(32)14-18)37-29-36-24-15-34-28(35-19-5-4-12-39(16-19)20-6-2-1-3-7-20)38-27(24)40(29)21-10-8-17(9-11-21)26(33)41/h1-3,6-7,13-15,17,19,21H,4-5,8-12,16H2,(H2,33,41)(H,36,37)(H,34,35,38)/t17?,19-,21?/m1/s1
• InChIKey: ZCCISGRPSAMRSQ-MOMVYJMYSA-N
• XLogP: 6.31
• TPSA: 113.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.53
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(3R)-1-phenylpiperidin-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121254119) is 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(3R)-1-phenylpiperidin-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(3R)-1-phenylpiperidin-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3Cl)nc3cnc(N[C@@H]4CCCN(c5ccccc5)C4)nc32)CC1.

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

The InChIKey is ZCCISGRPSAMRSQ-MOMVYJMYSA-N. The full InChI is InChI=1S/C29H31Cl2FN8O/c30-18-13-22(31)25(23(32)14-18)37-29-36-24-15-34-28(35-19-5-4-12-39(16-19)20-6-2-1-3-7-20)38-27(24)40(29)21-10-8-17(9-11-21)26(33)41/h1-3,6-7,13-15,17,19,21H,4-5,8-12,16H2,(H2,33,41)(H,36,37)(H,34,35,38)/t17?,19-,21?/m1/s1.

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

4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(3R)-1-phenylpiperidin-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 597.53 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 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-[[(3R)-1-phenylpiperidin-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).