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-carboxylic acid

C23H19N7O3 — CID 90026554

IUPAC4-[(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-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C23H19N7O3/c31-22-17-9-5-11-29(17)27-20(30(22)14-6-2-1-3-7-14)16-8-4-10-28(16)21-18-15(23(32)33)12-24-19(18)25-13-26-21/h1-3,5-7,9,11-13,16H,4,8,10H2,(H,32,33)(H,24,25,26)/t16-/m0/s1
InChIKeyYSTXIMUNZFOIDD-INIZCTEOSA-N
MW441.45 g/mol
LogP2.80
Rot. Bonds4

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 90026554) has the molecular formula C23H19N7O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name4-[(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-carboxylic acid
PubChem CID90026554
Molecular FormulaC23H19N7O3
Molecular Weight441.45 g/mol
Exact Mass441.15
IUPAC Name4-[(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-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C23H19N7O3/c31-22-17-9-5-11-29(17)27-20(30(22)14-6-2-1-3-7-14)16-8-4-10-28(16)21-18-15(23(32)33)12-24-19(18)25-13-26-21/h1-3,5-7,9,11-13,16H,4,8,10H2,(H,32,33)(H,24,25,26)/t16-/m0/s1
InChIKeyYSTXIMUNZFOIDD-INIZCTEOSA-N
XLogP2.80
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 90026554) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid is O=C(O)c1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is YSTXIMUNZFOIDD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H19N7O3/c31-22-17-9-5-11-29(17)27-20(30(22)14-6-2-1-3-7-14)16-8-4-10-28(16)21-18-15(23(32)33)12-24-19(18)25-13-26-21/h1-3,5-7,9,11-13,16H,4,8,10H2,(H,32,33)(H,24,25,26)/t16-/m0/s1.
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 441.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 90026554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).