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

C23H19N7O3S — CID 123220455

IUPAC4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncnc(N3CCCC3(S)c3nn4cccc4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C23H19N7O3S/c31-20-16-8-4-11-29(16)27-22(30(20)14-6-2-1-3-7-14)23(34)9-5-10-28(23)19-17-15(21(32)33)12-24-18(17)25-13-26-19/h1-4,6-8,11-13,34H,5,9-10H2,(H,32,33)(H,24,25,26)
InChIKeyOENIAQYCUQPJEH-UHFFFAOYSA-N
MW473.52 g/mol
LogP2.84
Rot. Bonds4

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

4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 123220455) has the molecular formula C23H19N7O3S and a molecular weight of 473.52 g/mol. Its IUPAC name is 4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID123220455
Molecular FormulaC23H19N7O3S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncnc(N3CCCC3(S)c3nn4cccc4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C23H19N7O3S/c31-20-16-8-4-11-29(16)27-22(30(20)14-6-2-1-3-7-14)23(34)9-5-10-28(23)19-17-15(21(32)33)12-24-18(17)25-13-26-19/h1-4,6-8,11-13,34H,5,9-10H2,(H,32,33)(H,24,25,26)
InChIKeyOENIAQYCUQPJEH-UHFFFAOYSA-N
XLogP2.84
TPSA121.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Related Compounds

1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]pyrazole-3-carboxylic acid
CID 25024122
1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylic acid
CID 57378954
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
N-(3-hydroxyphenyl)-4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 73775934
2-[(2S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064111
3-phenyl-2-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 70675296
2-[1-(4-fluorophenyl)pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71236482
2-[1-(3-fluorophenyl)-2-methylimidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71236487
2-[1-(2,5-difluorophenyl)imidazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71236502
2-[6-fluoro-1-(2-pyrazol-1-ylethyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279308
2-[1-[2-(dimethylamino)ethyl]-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71279882
2-[6-fluoro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 71280510

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 123220455) is 4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is O=C(O)c1c[nH]c2ncnc(N3CCCC3(S)c3nn4cccc4c(=O)n3-c3ccccc3)c12.
What is the InChIKey of 4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is OENIAQYCUQPJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O3S/c31-20-16-8-4-11-29(16)27-22(30(20)14-6-2-1-3-7-14)23(34)9-5-10-28(23)19-17-15(21(32)33)12-24-18(17)25-13-26-19/h1-4,6-8,11-13,34H,5,9-10H2,(H,32,33)(H,24,25,26).
What are the key properties of 4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 473.52 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-2-sulfanylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 123220455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).