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

C23H18N8O — CID 72949025

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-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C23H18N8O/c24-12-15-13-25-20-19(15)22(27-14-26-20)29-10-4-8-17(29)21-28-30-11-5-9-18(30)23(32)31(21)16-6-2-1-3-7-16/h1-3,5-7,9,11,13-14,17H,4,8,10H2,(H,25,26,27)/t17-/m0/s1
InChIKeyQIHCTUXJDIPXKX-KRWDZBQOSA-N
MW422.45 g/mol
LogP2.97
Rot. Bonds3

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-carbonitrile

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 (PubChem CID 72949025) has the molecular formula C23H18N8O and a molecular weight of 422.45 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-carbonitrile.

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-carbonitrile
PubChem CID72949025
Molecular FormulaC23H18N8O
Molecular Weight422.45 g/mol
Exact Mass422.16
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-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C23H18N8O/c24-12-15-13-25-20-19(15)22(27-14-26-20)29-10-4-8-17(29)21-28-30-11-5-9-18(30)23(32)31(21)16-6-2-1-3-7-16/h1-3,5-7,9,11,13-14,17H,4,8,10H2,(H,25,26,27)/t17-/m0/s1
InChIKeyQIHCTUXJDIPXKX-KRWDZBQOSA-N
XLogP2.97
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
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-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-carbonitrile?
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-carbonitrile (CID 72949025) 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-carbonitrile.
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-carbonitrile?
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-carbonitrile is N#Cc1c[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-carbonitrile?
The InChIKey is QIHCTUXJDIPXKX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H18N8O/c24-12-15-13-25-20-19(15)22(27-14-26-20)29-10-4-8-17(29)21-28-30-11-5-9-18(30)23(32)31(21)16-6-2-1-3-7-16/h1-3,5-7,9,11,13-14,17H,4,8,10H2,(H,25,26,27)/t17-/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-carbonitrile?
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 has a molecular weight of 422.45 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 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-carbonitrile is sourced from PubChem (CID 72949025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).