N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C34H35N7O3 — CID 163659732

About N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 163659732) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 163659732
• Molecular Formula: C34H35N7O3
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.28
• IUPAC Name: N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• SMILES: C=C(C)C(=C(C)C)c1cc(-c2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4cccc(C)c4)c3=O)cc2)c2c(N)ncnn12
• InChI: InChI=1S/C34H35N7O3/c1-19(2)29(20(3)4)28-16-26(30-31(35)36-18-37-41(28)30)23-11-13-24(14-12-23)38-32(42)27-17-39(21(5)6)34(44)40(33(27)43)25-10-8-9-22(7)15-25/h8-18,21H,1H2,2-7H3,(H,38,42)(H2,35,36,37)
• InChIKey: ITIYBSOELPBHFD-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 129.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 163659732) is N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is C=C(C)C(=C(C)C)c1cc(-c2ccc(NC(=O)c3cn(C(C)C)c(=O)n(-c4cccc(C)c4)c3=O)cc2)c2c(N)ncnn12.

What is the InChIKey of N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is ITIYBSOELPBHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-19(2)29(20(3)4)28-16-26(30-31(35)36-18-37-41(28)30)23-11-13-24(14-12-23)38-32(42)27-17-39(21(5)6)34(44)40(33(27)43)25-10-8-9-22(7)15-25/h8-18,21H,1H2,2-7H3,(H,38,42)(H2,35,36,37).

What are the key properties of N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 589.70 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-(2,4-dimethylpenta-1,3-dien-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-(3-methylphenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 163659732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).