7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C31H35N7O4 — CID 167400913

About 7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 167400913) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 167400913
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: 7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(-c2ccnc3cc(C(=O)NC4CCC(C(=O)N5CCN(c6ccccn6)CC5)CC4)nn23)cc1OC
• InChI: InChI=1S/C31H35N7O4/c1-41-26-11-8-22(19-27(26)42-2)25-12-14-33-29-20-24(35-38(25)29)30(39)34-23-9-6-21(7-10-23)31(40)37-17-15-36(16-18-37)28-5-3-4-13-32-28/h3-5,8,11-14,19-21,23H,6-7,9-10,15-18H2,1-2H3,(H,34,39)
• InChIKey: NDUFBQPXBPBDDC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 167400913) is 7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2ccnc3cc(C(=O)NC4CCC(C(=O)N5CCN(c6ccccn6)CC5)CC4)nn23)cc1OC.

What is the InChIKey of 7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is NDUFBQPXBPBDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-41-26-11-8-22(19-27(26)42-2)25-12-14-33-29-20-24(35-38(25)29)30(39)34-23-9-6-21(7-10-23)31(40)37-17-15-36(16-18-37)28-5-3-4-13-32-28/h3-5,8,11-14,19-21,23H,6-7,9-10,15-18H2,1-2H3,(H,34,39).

What are the key properties of 7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 569.67 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dimethoxyphenyl)-N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 167400913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).