5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C34H35N7O3 — CID 24764438

IUPAC5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIInChI=1S/C34H35N7O3/c1-22-12-13-27(38-33(42)26-10-7-11-28(18-26)40-14-16-44-17-15-40)19-30(22)39-32-31-23(2)29(20-41(31)36-21-35-32)34(43)37-24(3)25-8-5-4-6-9-25/h4-13,18-21,24H,14-17H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t24-/m0/s1
InChIKeyKYFKCMGDXJZZIZ-DEOSSOPVSA-N
MW589.70 g/mol
LogP5.67
Rot. Bonds8

About 5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 24764438) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is 5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID24764438
Molecular FormulaC34H35N7O3
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC Name5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIInChI=1S/C34H35N7O3/c1-22-12-13-27(38-33(42)26-10-7-11-28(18-26)40-14-16-44-17-15-40)19-30(22)39-32-31-23(2)29(20-41(31)36-21-35-32)34(43)37-24(3)25-8-5-4-6-9-25/h4-13,18-21,24H,14-17H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t24-/m0/s1
InChIKeyKYFKCMGDXJZZIZ-DEOSSOPVSA-N
XLogP5.67
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 24764438) is 5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12.
What is the InChIKey of 5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is KYFKCMGDXJZZIZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-22-12-13-27(38-33(42)26-10-7-11-28(18-26)40-14-16-44-17-15-40)19-30(22)39-32-31-23(2)29(20-41(31)36-21-35-32)34(43)37-24(3)25-8-5-4-6-9-25/h4-13,18-21,24H,14-17H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t24-/m0/s1.
What are the key properties of 5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 589.70 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 24764438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).