4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile

C25H31N11 — CID 70815876

About 4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile

4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile (PubChem CID 70815876) has the molecular formula C25H31N11 and a molecular weight of 485.60 g/mol. Its IUPAC name is 4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
• PubChem CID: 70815876
• Molecular Formula: C25H31N11
• Molecular Weight: 485.60 g/mol
• Exact Mass: 485.28
• IUPAC Name: 4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
• SMILES: CCc1nc(Nc2nc(N3CCN(c4ccccc4)CC3)ncc2C#N)nc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C25H31N11/c1-3-21-28-23(32-25(29-21)36-11-9-33(2)10-12-36)30-22-19(17-26)18-27-24(31-22)35-15-13-34(14-16-35)20-7-5-4-6-8-20/h4-8,18H,3,9-16H2,1-2H3,(H,27,28,29,30,31,32)
• InChIKey: HOAJBVKJMQITBR-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 113.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.60
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile (CID 70815876) is 4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile is CCc1nc(Nc2nc(N3CCN(c4ccccc4)CC3)ncc2C#N)nc(N2CCN(C)CC2)n1.

What is the InChIKey of 4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?

The InChIKey is HOAJBVKJMQITBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N11/c1-3-21-28-23(32-25(29-21)36-11-9-33(2)10-12-36)30-22-19(17-26)18-27-24(31-22)35-15-13-34(14-16-35)20-7-5-4-6-8-20/h4-8,18H,3,9-16H2,1-2H3,(H,27,28,29,30,31,32).

What are the key properties of 4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?

4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 485.60 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 70815876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).