6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide

C28H34N8O3 — CID 156812100

About 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide

6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide (PubChem CID 156812100) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide
• PubChem CID: 156812100
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide
• SMILES: COc1cc(NC(=O)c2cc(N3CCN[C@@H](CC#N)C3)nc(N3CCN(CCO)CC3)n2)c2ccccc2c1
• InChI: InChI=1S/C28H34N8O3/c1-39-22-16-20-4-2-3-5-23(20)24(17-22)31-27(38)25-18-26(36-9-8-30-21(19-36)6-7-29)33-28(32-25)35-12-10-34(11-13-35)14-15-37/h2-5,16-18,21,30,37H,6,8-15,19H2,1H3,(H,31,38)/t21-/m0/s1
• InChIKey: TYJBJQOSCAVGLW-NRFANRHFSA-N
• XLogP: 1.70
• TPSA: 129.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide?

The IUPAC name of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide (CID 156812100) is 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide is COc1cc(NC(=O)c2cc(N3CCN[C@@H](CC#N)C3)nc(N3CCN(CCO)CC3)n2)c2ccccc2c1.

What is the InChIKey of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide?

The InChIKey is TYJBJQOSCAVGLW-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-39-22-16-20-4-2-3-5-23(20)24(17-22)31-27(38)25-18-26(36-9-8-30-21(19-36)6-7-29)33-28(32-25)35-12-10-34(11-13-35)14-15-37/h2-5,16-18,21,30,37H,6,8-15,19H2,1H3,(H,31,38)/t21-/m0/s1.

What are the key properties of 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide?

6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-(cyanomethyl)piperazin-1-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(3-methoxynaphthalen-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 156812100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).