(2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone

C38H35N7O5 — CID 127033646

About (2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone

(2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (PubChem CID 127033646) has the molecular formula C38H35N7O5 and a molecular weight of 669.74 g/mol. Its IUPAC name is (2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
• PubChem CID: 127033646
• Molecular Formula: C38H35N7O5
• Molecular Weight: 669.74 g/mol
• Exact Mass: 669.27
• IUPAC Name: (2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
• SMILES: COc1cc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4ccccc4)CC3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC
• InChI: InChI=1S/C38H35N7O5/c1-48-32-21-26(22-33(49-2)35(32)50-3)31-23-30(41-34-24-29(42-45(31)34)25-11-6-4-7-12-25)38(47)44-19-17-43(18-20-44)37(46)28-15-10-16-39-36(28)40-27-13-8-5-9-14-27/h4-16,21-24H,17-20H2,1-3H3,(H,39,40)
• InChIKey: BUVQFCAQGRVZDY-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 123.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.74
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?

The IUPAC name of (2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone (CID 127033646) is (2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone.

What is the SMILES notation for (2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?

The canonical SMILES for (2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is COc1cc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4ccccc4)CC3)nc3cc(-c4ccccc4)nn23)cc(OC)c1OC.

What is the InChIKey of (2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?

The InChIKey is BUVQFCAQGRVZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N7O5/c1-48-32-21-26(22-33(49-2)35(32)50-3)31-23-30(41-34-24-29(42-45(31)34)25-11-6-4-7-12-25)38(47)44-19-17-43(18-20-44)37(46)28-15-10-16-39-36(28)40-27-13-8-5-9-14-27/h4-16,21-24H,17-20H2,1-3H3,(H,39,40).

What are the key properties of (2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone?

(2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone has a molecular weight of 669.74 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-anilino-3-pyridinyl)-[4-[2-phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 127033646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).