7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C29H36N6O4 — CID 163264172

About 7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 163264172) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 163264172
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: 7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(-c2ccnc3cc(C(=O)NC45CCC(C(=O)N6CCN(C)CC6)(CC4)CC5)nn23)cc1OC
• InChI: InChI=1S/C29H36N6O4/c1-33-14-16-34(17-15-33)27(37)28-7-10-29(11-8-28,12-9-28)31-26(36)21-19-25-30-13-6-22(35(25)32-21)20-4-5-23(38-2)24(18-20)39-3/h4-6,13,18-19H,7-12,14-17H2,1-3H3,(H,31,36)
• InChIKey: CAMTYXBHCCSCFE-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 163264172) is 7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2ccnc3cc(C(=O)NC45CCC(C(=O)N6CCN(C)CC6)(CC4)CC5)nn23)cc1OC.

What is the InChIKey of 7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is CAMTYXBHCCSCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-33-14-16-34(17-15-33)27(37)28-7-10-29(11-8-28,12-9-28)31-26(36)21-19-25-30-13-6-22(35(25)32-21)20-4-5-23(38-2)24(18-20)39-3/h4-6,13,18-19H,7-12,14-17H2,1-3H3,(H,31,36).

What are the key properties of 7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 163264172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).