5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C22H19ClN8O — CID 144558109

IUPAC5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1CCN(c2ncnc3nc[nH]c23)[C@@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H19ClN8O/c1-13-7-9-29(20-16-19(25-11-24-16)26-12-27-20)17(13)21-28-30-10-8-15(23)18(30)22(32)31(21)14-5-3-2-4-6-14/h2-6,8,10-13,17H,7,9H2,1H3,(H,24,25,26,27)/t13?,17-/m0/s1
InChIKeyRRISBZUCGNPOIJ-RUINGEJQSA-N
MW446.90 g/mol
LogP3.39
Rot. Bonds3

About 5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 144558109) has the molecular formula C22H19ClN8O and a molecular weight of 446.90 g/mol. Its IUPAC name is 5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID144558109
Molecular FormulaC22H19ClN8O
Molecular Weight446.90 g/mol
Exact Mass446.14
IUPAC Name5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1CCN(c2ncnc3nc[nH]c23)[C@@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H19ClN8O/c1-13-7-9-29(20-16-19(25-11-24-16)26-12-27-20)17(13)21-28-30-10-8-15(23)18(30)22(32)31(21)14-5-3-2-4-6-14/h2-6,8,10-13,17H,7,9H2,1H3,(H,24,25,26,27)/t13?,17-/m0/s1
InChIKeyRRISBZUCGNPOIJ-RUINGEJQSA-N
XLogP3.39
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-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

5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 158128843
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294801
4-oxo-3-phenyl-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 118446040
5-chloro-2-[(2S)-1-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73052606
5-chloro-2-[1-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123160248
5-chloro-2-[(2S)-1-(2-fluoro-7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 158446003
5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159839590
3-phenyl-2-[1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557639
5-chloro-3-(cyclopropylmethyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159978482
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
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051810
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 159317819

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 144558109) is 5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is CC1CCN(c2ncnc3nc[nH]c23)[C@@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RRISBZUCGNPOIJ-RUINGEJQSA-N. The full InChI is InChI=1S/C22H19ClN8O/c1-13-7-9-29(20-16-19(25-11-24-16)26-12-27-20)17(13)21-28-30-10-8-15(23)18(30)22(32)31(21)14-5-3-2-4-6-14/h2-6,8,10-13,17H,7,9H2,1H3,(H,24,25,26,27)/t13?,17-/m0/s1.
What are the key properties of 5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 446.90 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2S)-3-methyl-1-(7H-purin-6-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 144558109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).