2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H17ClN8O — CID 70674937

IUPAC2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](c1ccccc1)n1c(Cn2cnc3c(N)ncnc32)nn2ccc(Cl)c2c1=O
InChIInChI=1S/C20H17ClN8O/c1-12(13-5-3-2-4-6-13)29-15(26-28-8-7-14(21)17(28)20(29)30)9-27-11-25-16-18(22)23-10-24-19(16)27/h2-8,10-12H,9H2,1H3,(H2,22,23,24)/t12-/m1/s1
InChIKeyCNCLIVLEFSYPRA-GFCCVEGCSA-N
MW420.86 g/mol
LogP2.53
Rot. Bonds4

About 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 70674937) has the molecular formula C20H17ClN8O and a molecular weight of 420.86 g/mol. Its IUPAC name is 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID70674937
Molecular FormulaC20H17ClN8O
Molecular Weight420.86 g/mol
Exact Mass420.12
IUPAC Name2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](c1ccccc1)n1c(Cn2cnc3c(N)ncnc32)nn2ccc(Cl)c2c1=O
InChIInChI=1S/C20H17ClN8O/c1-12(13-5-3-2-4-6-13)29-15(26-28-8-7-14(21)17(28)20(29)30)9-27-11-25-16-18(22)23-10-24-19(16)27/h2-8,10-12H,9H2,1H3,(H2,22,23,24)/t12-/m1/s1
InChIKeyCNCLIVLEFSYPRA-GFCCVEGCSA-N
XLogP2.53
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate
CID 140644530
2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 70674820
9-[2-(2-chlorophenyl)ethyl]purin-6-amine
CID 46188689
3-(6-aminopurin-9-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 146107577
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
9-[(6-chloro-2-pyridinyl)methyl]purin-6-amine
CID 79241002
2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one
CID 174715136
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carboxylic acid
CID 63377975
5-chloro-2-ethyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 144557981
9-[(6-chloropyridazin-3-yl)methyl]purin-6-amine
CID 104513941
9-[2-[[chloromethyl(phenoxy)phosphoryl]methoxy]propyl]purin-6-amine
CID 123273553

Frequently Asked Questions

What is the IUPAC name of 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 70674937) is 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H](c1ccccc1)n1c(Cn2cnc3c(N)ncnc32)nn2ccc(Cl)c2c1=O.
What is the InChIKey of 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is CNCLIVLEFSYPRA-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17ClN8O/c1-12(13-5-3-2-4-6-13)29-15(26-28-8-7-14(21)17(28)20(29)30)9-27-11-25-16-18(22)23-10-24-19(16)27/h2-8,10-12H,9H2,1H3,(H2,22,23,24)/t12-/m1/s1.
What are the key properties of 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 420.86 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 70674937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).