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

C18H20ClN9O — CID 70674820

IUPAC2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCN1CCC(n2c(Cn3cnc4c(N)ncnc43)nn3ccc(Cl)c3c2=O)CC1
InChIInChI=1S/C18H20ClN9O/c1-25-5-2-11(3-6-25)28-13(24-27-7-4-12(19)15(27)18(28)29)8-26-10-23-14-16(20)21-9-22-17(14)26/h4,7,9-11H,2-3,5-6,8H2,1H3,(H2,20,21,22)
InChIKeyLHLYDHXDJDLABC-UHFFFAOYSA-N
MW413.87 g/mol
LogP1.19
Rot. Bonds3

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

2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 70674820) has the molecular formula C18H20ClN9O and a molecular weight of 413.87 g/mol. Its IUPAC name is 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID70674820
Molecular FormulaC18H20ClN9O
Molecular Weight413.87 g/mol
Exact Mass413.15
IUPAC Name2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCN1CCC(n2c(Cn3cnc4c(N)ncnc43)nn3ccc(Cl)c3c2=O)CC1
InChIInChI=1S/C18H20ClN9O/c1-25-5-2-11(3-6-25)28-13(24-27-7-4-12(19)15(27)18(28)29)8-26-10-23-14-16(20)21-9-22-17(14)26/h4,7,9-11H,2-3,5-6,8H2,1H3,(H2,20,21,22)
InChIKeyLHLYDHXDJDLABC-UHFFFAOYSA-N
XLogP1.19
TPSA112.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 70674937
2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one
CID 174715136
9-[2-(2-chlorophenyl)ethyl]purin-6-amine
CID 46188689
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
9-[3-(4-methylpiperazin-1-yl)propyl]purin-6-amine
CID 62898747
9-[[6-(3-aminopyrrolidin-1-yl)-3-chloro-2-ethylphenyl]methyl]purin-6-amine;cyclopropanamine;formaldehyde
CID 156707213
9-(2-cyclopentylethyl)purin-6-amine
CID 123505932
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
9-[(6-chloropyridazin-3-yl)methyl]purin-6-amine
CID 104513941
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
9-[(6-chloro-2-pyridinyl)methyl]purin-6-amine
CID 79241002
9-[(2-chloro-4-pyridinyl)methyl]purin-6-amine
CID 62469538

Frequently Asked Questions

What is the IUPAC name of 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 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) is 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one is CN1CCC(n2c(Cn3cnc4c(N)ncnc43)nn3ccc(Cl)c3c2=O)CC1.
What is the InChIKey of 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is LHLYDHXDJDLABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN9O/c1-25-5-2-11(3-6-25)28-13(24-27-7-4-12(19)15(27)18(28)29)8-26-10-23-14-16(20)21-9-22-17(14)26/h4,7,9-11H,2-3,5-6,8H2,1H3,(H2,20,21,22).
What are the key properties of 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 413.87 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-(1-methylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 70674820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).