1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[2-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide

C27H28ClN9O2 — CID 171532457

About 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[2-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide

1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[2-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide (PubChem CID 171532457) has the molecular formula C27H28ClN9O2 and a molecular weight of 546.04 g/mol. Its IUPAC name is 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[2-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[2-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide
• PubChem CID: 171532457
• Molecular Formula: C27H28ClN9O2
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.21
• IUPAC Name: 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[2-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide
• SMILES: CN(CCO)c1nc(N2CCC(C)(C(N)=O)CC2)c2nc(-c3ccc(C#N)nc3)n(-c3ccc(Cl)cc3)c2n1
• InChI: InChI=1S/C27H28ClN9O2/c1-27(25(30)39)9-11-36(12-10-27)23-21-24(34-26(33-23)35(2)13-14-38)37(20-7-4-18(28)5-8-20)22(32-21)17-3-6-19(15-29)31-16-17/h3-8,16,38H,9-14H2,1-2H3,(H2,30,39)
• InChIKey: FLVQITWMNPTPAO-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 150.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	2.92
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-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[2-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide (CID 171532457) is 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[2-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide.

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

The canonical SMILES for 1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[2-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide is CN(CCO)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-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide?

The InChIKey is FLVQITWMNPTPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN9O2/c1-27(25(30)39)9-11-36(12-10-27)23-21-24(34-26(33-23)35(2)13-14-38)37(20-7-4-18(28)5-8-20)22(32-21)17-3-6-19(15-29)31-16-17/h3-8,16,38H,9-14H2,1-2H3,(H2,30,39).

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

1-[9-(4-chlorophenyl)-8-(6-cyano-3-pyridinyl)-2-[2-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide has a molecular weight of 546.04 g/mol, XLogP of 2.92, 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-hydroxyethyl(methyl)amino]purin-6-yl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 171532457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).