4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile

C21H18N8O — CID 70675057

IUPAC4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CCC[C@H]1c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H18N8O/c22-12-15-18(23)24-13-25-19(15)27-10-4-8-16(27)20-26-28-11-5-9-17(28)21(30)29(20)14-6-2-1-3-7-14/h1-3,5-7,9,11,13,16H,4,8,10H2,(H2,23,24,25)/t16-/m0/s1
InChIKeyQOGPJIWCEKLLOE-INIZCTEOSA-N
MW398.43 g/mol
LogP2.07
Rot. Bonds3

About 4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile

4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 70675057) has the molecular formula C21H18N8O and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID70675057
Molecular FormulaC21H18N8O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CCC[C@H]1c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H18N8O/c22-12-15-18(23)24-13-25-19(15)27-10-4-8-16(27)20-26-28-11-5-9-17(28)21(30)29(20)14-6-2-1-3-7-14/h1-3,5-7,9,11,13,16H,4,8,10H2,(H2,23,24,25)/t16-/m0/s1
InChIKeyQOGPJIWCEKLLOE-INIZCTEOSA-N
XLogP2.07
TPSA118.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]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-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 70675057) is 4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1N1CCC[C@H]1c1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is QOGPJIWCEKLLOE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18N8O/c22-12-15-18(23)24-13-25-19(15)27-10-4-8-16(27)20-26-28-11-5-9-17(28)21(30)29(20)14-6-2-1-3-7-14/h1-3,5-7,9,11,13,16H,4,8,10H2,(H2,23,24,25)/t16-/m0/s1.
What are the key properties of 4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 398.43 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(2S)-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 70675057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).