1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide

C29H32ClN9O2 — CID 171532440

About 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide

1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide (PubChem CID 171532440) has the molecular formula C29H32ClN9O2 and a molecular weight of 574.09 g/mol. Its IUPAC name is 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide
• PubChem CID: 171532440
• Molecular Formula: C29H32ClN9O2
• Molecular Weight: 574.09 g/mol
• Exact Mass: 573.24
• IUPAC Name: 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide
• SMILES: CN(CC(C)(C)O)c1nc(N2CCC(C)(C(N)=O)CC2)c2nc(-c3ccc(C#N)nc3)n(-c3ccc(Cl)cc3)c2n1
• InChI: InChI=1S/C29H32ClN9O2/c1-28(2,41)17-37(4)27-35-24(38-13-11-29(3,12-14-38)26(32)40)22-25(36-27)39(21-9-6-19(30)7-10-21)23(34-22)18-5-8-20(15-31)33-16-18/h5-10,16,41H,11-14,17H2,1-4H3,(H2,32,40)
• InChIKey: DVOKYNAVURQJMB-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 150.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.09
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide (CID 171532440) is 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide is CN(CC(C)(C)O)c1nc(N2CCC(C)(C(N)=O)CC2)c2nc(-c3ccc(C#N)nc3)n(-c3ccc(Cl)cc3)c2n1.

What is the InChIKey of 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide?

The InChIKey is DVOKYNAVURQJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN9O2/c1-28(2,41)17-37(4)27-35-24(38-13-11-29(3,12-14-38)26(32)40)22-25(36-27)39(21-9-6-19(30)7-10-21)23(34-22)18-5-8-20(15-31)33-16-18/h5-10,16,41H,11-14,17H2,1-4H3,(H2,32,40).

What are the key properties of 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide?

1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide has a molecular weight of 574.09 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]purin-6-yl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 171532440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).