N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide

C35H34N8O4 — CID 118433963

About N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide

N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide (PubChem CID 118433963) has the molecular formula C35H34N8O4 and a molecular weight of 630.71 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide
• PubChem CID: 118433963
• Molecular Formula: C35H34N8O4
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.27
• IUPAC Name: N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide
• SMILES: COc1ccc(CNc2ncnc(N[C@@H](C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c2C(=O)Nc2cccc(OC)c2)cc1
• InChI: InChI=1S/C35H34N8O4/c1-22-17-18-42-30(22)35(45)43(26-10-6-5-7-11-26)33(41-42)23(2)39-32-29(34(44)40-25-9-8-12-28(19-25)47-4)31(37-21-38-32)36-20-24-13-15-27(46-3)16-14-24/h5-19,21,23H,20H2,1-4H3,(H,40,44)(H2,36,37,38,39)/t23-/m0/s1
• InChIKey: HXQFEDODCYZCSS-QHCPKHFHSA-N
• XLogP: 5.64
• TPSA: 136.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide?

The IUPAC name of N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide (CID 118433963) is N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide is COc1ccc(CNc2ncnc(N[C@@H](C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c2C(=O)Nc2cccc(OC)c2)cc1.

What is the InChIKey of N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide?

The InChIKey is HXQFEDODCYZCSS-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H34N8O4/c1-22-17-18-42-30(22)35(45)43(26-10-6-5-7-11-26)33(41-42)23(2)39-32-29(34(44)40-25-9-8-12-28(19-25)47-4)31(37-21-38-32)36-20-24-13-15-27(46-3)16-14-24/h5-19,21,23H,20H2,1-4H3,(H,40,44)(H2,36,37,38,39)/t23-/m0/s1.

What are the key properties of N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide?

N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide has a molecular weight of 630.71 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118433963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).