2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide

C26H33N9O3 — CID 170252527

About 2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide

2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 170252527) has the molecular formula C26H33N9O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 170252527
• Molecular Formula: C26H33N9O3
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.27
• IUPAC Name: 2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2cc(OC)cc(N3CCNCC3)c2)nc1Nc1ccc(=O)n(C(C)C)n1
• InChI: InChI=1S/C26H33N9O3/c1-5-8-28-25(37)21-16-29-26(32-24(21)31-22-6-7-23(36)35(33-22)17(2)3)30-18-13-19(15-20(14-18)38-4)34-11-9-27-10-12-34/h5-7,13-17,27H,1,8-12H2,2-4H3,(H,28,37)(H2,29,30,31,32,33)
• InChIKey: PKBMNGAPZCAJTC-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 138.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 170252527) is 2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2cc(OC)cc(N3CCNCC3)c2)nc1Nc1ccc(=O)n(C(C)C)n1.

What is the InChIKey of 2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is PKBMNGAPZCAJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O3/c1-5-8-28-25(37)21-16-29-26(32-24(21)31-22-6-7-23(36)35(33-22)17(2)3)30-18-13-19(15-20(14-18)38-4)34-11-9-27-10-12-34/h5-7,13-17,27H,1,8-12H2,2-4H3,(H,28,37)(H2,29,30,31,32,33).

What are the key properties of 2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide?

2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxy-5-piperazin-1-ylanilino)-4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)amino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 170252527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).