5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide

C33H34N8O3 — CID 25008618

About 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide

5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide (PubChem CID 25008618) has the molecular formula C33H34N8O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide
• PubChem CID: 25008618
• Molecular Formula: C33H34N8O3
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.28
• IUPAC Name: 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1cnnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
• InChI: InChI=1S/C33H34N8O3/c1-21-9-10-26(37-32(42)25-11-12-34-30(17-25)40-13-15-44-16-14-40)18-28(21)38-29-19-35-39-41-20-27(22(2)31(29)41)33(43)36-23(3)24-7-5-4-6-8-24/h4-12,17-20,23,38H,13-16H2,1-3H3,(H,36,43)(H,37,42)/t23-/m0/s1
• InChIKey: NDUUXUHYFQLBDW-QHCPKHFHSA-N
• XLogP: 5.06
• TPSA: 125.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide?

The IUPAC name of 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide (CID 25008618) is 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide.

What is the SMILES notation for 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide?

The canonical SMILES for 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide is Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1cnnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12.

What is the InChIKey of 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide?

The InChIKey is NDUUXUHYFQLBDW-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H34N8O3/c1-21-9-10-26(37-32(42)25-11-12-34-30(17-25)40-13-15-44-16-14-40)18-28(21)38-29-19-35-39-41-20-27(22(2)31(29)41)33(43)36-23(3)24-7-5-4-6-8-24/h4-12,17-20,23,38H,13-16H2,1-3H3,(H,36,43)(H,37,42)/t23-/m0/s1.

What are the key properties of 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide?

5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide has a molecular weight of 590.69 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[1,2-c]triazine-6-carboxamide is sourced from PubChem (CID 25008618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).