2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide

C33H35N11O2 — CID 138588228

About 2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide

2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide (PubChem CID 138588228) has the molecular formula C33H35N11O2 and a molecular weight of 617.72 g/mol. Its IUPAC name is 2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide
• PubChem CID: 138588228
• Molecular Formula: C33H35N11O2
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.30
• IUPAC Name: 2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide
• SMILES: CN1CCN(c2ccc(C(=O)N3CCN(c4cc(C(=O)Nc5ncc6ccc(-c7cnn(C)c7)cc6n5)ccn4)CC3)cn2)CC1
• InChI: InChI=1S/C33H35N11O2/c1-40-9-11-42(12-10-40)29-6-5-26(20-35-29)32(46)44-15-13-43(14-16-44)30-18-24(7-8-34-30)31(45)39-33-36-19-25-4-3-23(17-28(25)38-33)27-21-37-41(2)22-27/h3-8,17-22H,9-16H2,1-2H3,(H,36,38,39,45)
• InChIKey: BWZHEAUVOWUHSW-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 128.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide (CID 138588228) is 2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide is CN1CCN(c2ccc(C(=O)N3CCN(c4cc(C(=O)Nc5ncc6ccc(-c7cnn(C)c7)cc6n5)ccn4)CC3)cn2)CC1.

What is the InChIKey of 2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide?

The InChIKey is BWZHEAUVOWUHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N11O2/c1-40-9-11-42(12-10-40)29-6-5-26(20-35-29)32(46)44-15-13-43(14-16-44)30-18-24(7-8-34-30)31(45)39-33-36-19-25-4-3-23(17-28(25)38-33)27-21-37-41(2)22-27/h3-8,17-22H,9-16H2,1-2H3,(H,36,38,39,45).

What are the key properties of 2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide?

2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide has a molecular weight of 617.72 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperazin-1-yl]-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 138588228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).