2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C23H22N8O3 — CID 122442142

IUPAC2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H]1CN(c2nc(N)nc3c2C(=O)NC3)[C@@H]1c1nn2ccc(CO)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H22N8O3/c1-12-10-29(19-16-15(9-25-21(16)33)26-23(24)27-19)17(12)20-28-30-8-7-13(11-32)18(30)22(34)31(20)14-5-3-2-4-6-14/h2-8,12,17,32H,9-11H2,1H3,(H,25,33)(H2,24,26,27)/t12-,17-/m0/s1
InChIKeyYGHKUYZCYWQQLZ-SJCJKPOMSA-N
MW458.48 g/mol
LogP0.79
Rot. Bonds4

About 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 122442142) has the molecular formula C23H22N8O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID122442142
Molecular FormulaC23H22N8O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H]1CN(c2nc(N)nc3c2C(=O)NC3)[C@@H]1c1nn2ccc(CO)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H22N8O3/c1-12-10-29(19-16-15(9-25-21(16)33)26-23(24)27-19)17(12)20-28-30-8-7-13(11-32)18(30)22(34)31(20)14-5-3-2-4-6-14/h2-8,12,17,32H,9-11H2,1H3,(H,25,33)(H2,24,26,27)/t12-,17-/m0/s1
InChIKeyYGHKUYZCYWQQLZ-SJCJKPOMSA-N
XLogP0.79
TPSA143.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-2,3-dimethylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 122462405
2-[(2S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 122462307
2-amino-4-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one
CID 118478018
2-[(2S,3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 72949385
2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 122462517
2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane
CID 158860050
2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 158834221
2-[(2S,3S)-1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-3-methylazetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 161011337
ethyl 4-chloro-6-[(3S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]pyrimidine-5-carboxylate
CID 122462446
2-[1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-5-fluoro-3-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 158413953
4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 90064195
2-amino-4-[(2S,3S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-methylazetidin-1-yl]-6-methylpyrimidine-5-carbonitrile;sulfane
CID 159343157

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 122442142) is 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H]1CN(c2nc(N)nc3c2C(=O)NC3)[C@@H]1c1nn2ccc(CO)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YGHKUYZCYWQQLZ-SJCJKPOMSA-N. The full InChI is InChI=1S/C23H22N8O3/c1-12-10-29(19-16-15(9-25-21(16)33)26-23(24)27-19)17(12)20-28-30-8-7-13(11-32)18(30)22(34)31(20)14-5-3-2-4-6-14/h2-8,12,17,32H,9-11H2,1H3,(H,25,33)(H2,24,26,27)/t12-,17-/m0/s1.
What are the key properties of 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 458.48 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-1-(2-amino-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)-3-methylazetidin-2-yl]-5-(hydroxymethyl)-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122442142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).