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

C33H34N8O3 — CID 24762200

IUPAC5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@H](C)c3ccccc3)c(C)c12
InChIInChI=1S/C33H34N8O3/c1-21-9-10-26(38-32(42)25-11-12-34-29(17-25)40-13-15-44-16-14-40)18-28(21)39-31-30-22(2)27(19-41(30)36-20-35-31)33(43)37-23(3)24-7-5-4-6-8-24/h4-12,17-20,23H,13-16H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t23-/m1/s1
InChIKeyWHFDZIUVVUDTHX-HSZRJFAPSA-N
MW590.69 g/mol
LogP5.06
Rot. Bonds8

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

5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 24762200) 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-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID24762200
Molecular FormulaC33H34N8O3
Molecular Weight590.69 g/mol
Exact Mass590.28
IUPAC Name5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@H](C)c3ccccc3)c(C)c12
InChIInChI=1S/C33H34N8O3/c1-21-9-10-26(38-32(42)25-11-12-34-29(17-25)40-13-15-44-16-14-40)18-28(21)39-31-30-22(2)27(19-41(30)36-20-35-31)33(43)37-23(3)24-7-5-4-6-8-24/h4-12,17-20,23H,13-16H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t23-/m1/s1
InChIKeyWHFDZIUVVUDTHX-HSZRJFAPSA-N
XLogP5.06
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 24762200) is 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ncnn2cc(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-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is WHFDZIUVVUDTHX-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H34N8O3/c1-21-9-10-26(38-32(42)25-11-12-34-29(17-25)40-13-15-44-16-14-40)18-28(21)39-31-30-22(2)27(19-41(30)36-20-35-31)33(43)37-23(3)24-7-5-4-6-8-24/h4-12,17-20,23H,13-16H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t23-/m1/s1.
What are the key properties of 5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]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-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 24762200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).