N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide

C34H36BrF3N6O4 — CID 171468763

About N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide

N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide (PubChem CID 171468763) has the molecular formula C34H36BrF3N6O4 and a molecular weight of 729.60 g/mol. Its IUPAC name is N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 171468763
• Molecular Formula: C34H36BrF3N6O4
• Molecular Weight: 729.60 g/mol
• Exact Mass: 728.19
• IUPAC Name: N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide
• SMILES: C=C[C@H](C)Nc1nc2c(c(=O)n1-c1ccc(C(=O)N(C)C(=O)C3CCNCC3)cc1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2
• InChI: InChI=1S/C34H36BrF3N6O4/c1-5-19(2)40-33-41-28-18-43(31(47)23-8-11-27(35)26(17-23)34(36,37)38)20(3)16-25(28)32(48)44(33)24-9-6-21(7-10-24)29(45)42(4)30(46)22-12-14-39-15-13-22/h5-11,17,19-20,22,39H,1,12-16,18H2,2-4H3,(H,40,41)/t19-,20+/m0/s1
• InChIKey: ZLNCEFSGXMADJT-VQTJNVASSA-N
• XLogP: 5.19
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide (CID 171468763) is N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide is C=C[C@H](C)Nc1nc2c(c(=O)n1-c1ccc(C(=O)N(C)C(=O)C3CCNCC3)cc1)C[C@@H](C)N(C(=O)c1ccc(Br)c(C(F)(F)F)c1)C2.

What is the InChIKey of N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide?

The InChIKey is ZLNCEFSGXMADJT-VQTJNVASSA-N. The full InChI is InChI=1S/C34H36BrF3N6O4/c1-5-19(2)40-33-41-28-18-43(31(47)23-8-11-27(35)26(17-23)34(36,37)38)20(3)16-25(28)32(48)44(33)24-9-6-21(7-10-24)29(45)42(4)30(46)22-12-14-39-15-13-22/h5-11,17,19-20,22,39H,1,12-16,18H2,2-4H3,(H,40,41)/t19-,20+/m0/s1.

What are the key properties of N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide?

N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 729.60 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6R)-7-[4-bromo-3-(trifluoromethyl)benzoyl]-2-[[(2S)-but-3-en-2-yl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]benzoyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 171468763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).