N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide

C32H29N7O3 — CID 91519549

About N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide

N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide (PubChem CID 91519549) has the molecular formula C32H29N7O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide
• PubChem CID: 91519549
• Molecular Formula: C32H29N7O3
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.23
• IUPAC Name: N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide
• SMILES: CN1CCN(c2ccc(/N=C/C3C(=O)Nc4cc(C(=O)c5cccc(NC(=O)c6cncnc6)c5)ccc43)cc2)CC1
• InChI: InChI=1S/C32H29N7O3/c1-38-11-13-39(14-12-38)26-8-6-24(7-9-26)35-19-28-27-10-5-22(16-29(27)37-32(28)42)30(40)21-3-2-4-25(15-21)36-31(41)23-17-33-20-34-18-23/h2-10,15-20,28H,11-14H2,1H3,(H,36,41)(H,37,42)/b35-19+
• InChIKey: OFCWKIDNWTZRIE-XZYGTATASA-N
• XLogP: 4.15
• TPSA: 119.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide (CID 91519549) is N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide is CN1CCN(c2ccc(/N=C/C3C(=O)Nc4cc(C(=O)c5cccc(NC(=O)c6cncnc6)c5)ccc43)cc2)CC1.

What is the InChIKey of N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide?

The InChIKey is OFCWKIDNWTZRIE-XZYGTATASA-N. The full InChI is InChI=1S/C32H29N7O3/c1-38-11-13-39(14-12-38)26-8-6-24(7-9-26)35-19-28-27-10-5-22(16-29(27)37-32(28)42)30(40)21-3-2-4-25(15-21)36-31(41)23-17-33-20-34-18-23/h2-10,15-20,28H,11-14H2,1H3,(H,36,41)(H,37,42)/b35-19+.

What are the key properties of N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide?

N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2-oxo-1,3-dihydroindole-6-carbonyl]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 91519549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).