4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C24H21N7O3 — CID 123906319

IUPAC4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC1(c2nn3cccc3c(=O)n2-c2ccccc2)CCCN1c1ncnc2[nH]cc(C(=O)O)c12
InChIInChI=1S/C24H21N7O3/c1-24(10-6-11-29(24)20-18-16(22(33)34)13-25-19(18)26-14-27-20)23-28-30-12-5-9-17(30)21(32)31(23)15-7-3-2-4-8-15/h2-5,7-9,12-14H,6,10-11H2,1H3,(H,33,34)(H,25,26,27)
InChIKeyJJRLRHYSQBEBBG-UHFFFAOYSA-N
MW455.48 g/mol
LogP2.97
Rot. Bonds4

About 4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 123906319) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID123906319
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCC1(c2nn3cccc3c(=O)n2-c2ccccc2)CCCN1c1ncnc2[nH]cc(C(=O)O)c12
InChIInChI=1S/C24H21N7O3/c1-24(10-6-11-29(24)20-18-16(22(33)34)13-25-19(18)26-14-27-20)23-28-30-12-5-9-17(30)21(32)31(23)15-7-3-2-4-8-15/h2-5,7-9,12-14H,6,10-11H2,1H3,(H,33,34)(H,25,26,27)
InChIKeyJJRLRHYSQBEBBG-UHFFFAOYSA-N
XLogP2.97
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

5-(2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67775229
5-(2-(2-fluoropyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67775880
1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid
CID 25024122
5-methyl-2-[(1S)-1-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73775931
5-methyl-3-phenyl-2-[(1S)-1-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776931
2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064299
5-{2-(Ethylcarbamoyl)-4-[3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]-1h-Pyrrolo[2,3-B]pyridin-5-Yl}pyridine-3-Carboxylic Acid
CID 57411983
1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylic acid
CID 57378954
5-(2-(cyclopropyl(methyl)amino)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67774177
5-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67775107
5-(2-(ethyl(methyl)amino)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67776185
4-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 72949025

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 123906319) is 4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is CC1(c2nn3cccc3c(=O)n2-c2ccccc2)CCCN1c1ncnc2[nH]cc(C(=O)O)c12.
What is the InChIKey of 4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is JJRLRHYSQBEBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3/c1-24(10-6-11-29(24)20-18-16(22(33)34)13-25-19(18)26-14-27-20)23-28-30-12-5-9-17(30)21(32)31(23)15-7-3-2-4-8-15/h2-5,7-9,12-14H,6,10-11H2,1H3,(H,33,34)(H,25,26,27).
What are the key properties of 4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 455.48 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 123906319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).