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

C30H28N6O2 — CID 46938401

IUPAC5-methyl-4-[2-methyl-5-(phenylcarbamoyl)anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIInChI=1S/C30H28N6O2/c1-19-14-15-23(29(37)34-24-12-8-5-9-13-24)16-26(19)35-28-27-20(2)25(17-36(27)32-18-31-28)30(38)33-21(3)22-10-6-4-7-11-22/h4-18,21H,1-3H3,(H,33,38)(H,34,37)(H,31,32,35)/t21-/m0/s1
InChIKeyBMVJRTVOPGPHBD-NRFANRHFSA-N
MW504.59 g/mol
LogP5.83
Rot. Bonds7

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

5-methyl-4-[2-methyl-5-(phenylcarbamoyl)anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 46938401) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-methyl-4-[2-methyl-5-(phenylcarbamoyl)anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-4-[2-methyl-5-(phenylcarbamoyl)anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID46938401
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name5-methyl-4-[2-methyl-5-(phenylcarbamoyl)anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIInChI=1S/C30H28N6O2/c1-19-14-15-23(29(37)34-24-12-8-5-9-13-24)16-26(19)35-28-27-20(2)25(17-36(27)32-18-31-28)30(38)33-21(3)22-10-6-4-7-11-22/h4-18,21H,1-3H3,(H,33,38)(H,34,37)(H,31,32,35)/t21-/m0/s1
InChIKeyBMVJRTVOPGPHBD-NRFANRHFSA-N
XLogP5.83
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-methyl-5-(phenylcarbamoyl)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-(phenylcarbamoyl)anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 46938401) is 5-methyl-4-[2-methyl-5-(phenylcarbamoyl)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-(phenylcarbamoyl)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-(phenylcarbamoyl)anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12.
What is the InChIKey of 5-methyl-4-[2-methyl-5-(phenylcarbamoyl)anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is BMVJRTVOPGPHBD-NRFANRHFSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-19-14-15-23(29(37)34-24-12-8-5-9-13-24)16-26(19)35-28-27-20(2)25(17-36(27)32-18-31-28)30(38)33-21(3)22-10-6-4-7-11-22/h4-18,21H,1-3H3,(H,33,38)(H,34,37)(H,31,32,35)/t21-/m0/s1.
What are the key properties of 5-methyl-4-[2-methyl-5-(phenylcarbamoyl)anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
5-methyl-4-[2-methyl-5-(phenylcarbamoyl)anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 5.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-methyl-5-(phenylcarbamoyl)anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 46938401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).