4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide

C38H42N6O4 — CID 130319051

About 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide (PubChem CID 130319051) has the molecular formula C38H42N6O4 and a molecular weight of 646.79 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide
• PubChem CID: 130319051
• Molecular Formula: C38H42N6O4
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.33
• IUPAC Name: 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCNCC1
• InChI: InChI=1S/C38H42N6O4/c1-7-34(45)41-32-22-28(15-16-30(32)36(47)44-19-17-39-18-20-44)40-33-21-26(23-43(6)37(33)48)29-9-8-10-31(24(29)2)42-35(46)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39-40H,1,17-20H2,2-6H3,(H,41,45)(H,42,46)
• InChIKey: NYHOQSYNRFKDPJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 124.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide (CID 130319051) is 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide is C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCNCC1.

What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide?

The InChIKey is NYHOQSYNRFKDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O4/c1-7-34(45)41-32-22-28(15-16-30(32)36(47)44-19-17-39-18-20-44)40-33-21-26(23-43(6)37(33)48)29-9-8-10-31(24(29)2)42-35(46)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39-40H,1,17-20H2,2-6H3,(H,41,45)(H,42,46).

What are the key properties of 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide?

4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide has a molecular weight of 646.79 g/mol, XLogP of 5.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(piperazine-1-carbonyl)-3-(prop-2-enoylamino)anilino]-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 130319051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).