ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

C31H37N7O — CID 164918065

About ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile

ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (PubChem CID 164918065) has the molecular formula C31H37N7O and a molecular weight of 523.69 g/mol. Its IUPAC name is ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
• PubChem CID: 164918065
• Molecular Formula: C31H37N7O
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.31
• IUPAC Name: ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile
• SMILES: CC.CCC1CN(c2nc(=O)n(C)c3ccc(C#N)nc23)C(C)CN1C(c1ccc(C)cc1)c1ccccn1
• InChI: InChI=1S/C29H31N7O.C2H6/c1-5-23-18-35(28-26-25(34(4)29(37)33-28)14-13-22(16-30)32-26)20(3)17-36(23)27(24-8-6-7-15-31-24)21-11-9-19(2)10-12-21;1-2/h6-15,20,23,27H,5,17-18H2,1-4H3;1-2H3
• InChIKey: RTVXLUNFAPGRRF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 90.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?

The IUPAC name of ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile (CID 164918065) is ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?

The canonical SMILES for ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is CC.CCC1CN(c2nc(=O)n(C)c3ccc(C#N)nc23)C(C)CN1C(c1ccc(C)cc1)c1ccccn1.

What is the InChIKey of ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?

The InChIKey is RTVXLUNFAPGRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O.C2H6/c1-5-23-18-35(28-26-25(34(4)29(37)33-28)14-13-22(16-30)32-26)20(3)17-36(23)27(24-8-6-7-15-31-24)21-11-9-19(2)10-12-21;1-2/h6-15,20,23,27H,5,17-18H2,1-4H3;1-2H3.

What are the key properties of ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile?

ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile has a molecular weight of 523.69 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[5-ethyl-2-methyl-4-[(4-methylphenyl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-methyl-2-oxopyrido[3,2-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 164918065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).