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

C21H18ClFN8O — CID 144557880

IUPAC5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(F)CN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C21H18ClFN8O/c1-13(23)9-29(20-17-19(25-11-24-17)26-12-27-20)10-16-28-30-8-7-15(22)18(30)21(32)31(16)14-5-3-2-4-6-14/h2-8,11-13H,9-10H2,1H3,(H,24,25,26,27)
InChIKeyAPYUWRNTWRKAFI-UHFFFAOYSA-N
MW452.88 g/mol
LogP3.17
Rot. Bonds6

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

5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 144557880) has the molecular formula C21H18ClFN8O and a molecular weight of 452.88 g/mol. Its IUPAC name is 5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID144557880
Molecular FormulaC21H18ClFN8O
Molecular Weight452.88 g/mol
Exact Mass452.13
IUPAC Name5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(F)CN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C21H18ClFN8O/c1-13(23)9-29(20-17-19(25-11-24-17)26-12-27-20)10-16-28-30-8-7-15(22)18(30)21(32)31(16)14-5-3-2-4-6-14/h2-8,11-13H,9-10H2,1H3,(H,24,25,26,27)
InChIKeyAPYUWRNTWRKAFI-UHFFFAOYSA-N
XLogP3.17
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-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-2-[[(2,2-difluoro-2-methylsulfanylethyl)-(7H-purin-6-yl)amino]methyl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144558039
5-chloro-2-ethyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557981
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
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[1,2-a]pyrazin-1-one
CID 90064115
5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73053371
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
2-[[[6-amino-5-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557890
5-chloro-2-[2-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-sulfanylethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557843
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
2-[[(2-amino-8-chloropyrazolo[1,5-a][1,3,5]triazin-4-yl)-ethylamino]methyl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557996
N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine
CID 1115257
5-chloro-2-methylsulfanyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145128508

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 144557880) is 5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is CC(F)CN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccc1)c1ncnc2nc[nH]c12.
What is the InChIKey of 5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is APYUWRNTWRKAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN8O/c1-13(23)9-29(20-17-19(25-11-24-17)26-12-27-20)10-16-28-30-8-7-15(22)18(30)21(32)31(16)14-5-3-2-4-6-14/h2-8,11-13H,9-10H2,1H3,(H,24,25,26,27).
What are the key properties of 5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 452.88 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[2-fluoropropyl(7H-purin-6-yl)amino]methyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 144557880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).