2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one

C18H20N8O — CID 174715136

IUPAC2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESNc1ncnc2c1ncn2Cc1nc2cccn2c(=O)n1C1CCCCC1
InChIInChI=1S/C18H20N8O/c19-16-15-17(21-10-20-16)24(11-22-15)9-14-23-13-7-4-8-25(13)18(27)26(14)12-5-2-1-3-6-12/h4,7-8,10-12H,1-3,5-6,9H2,(H2,19,20,21)
InChIKeyHYUWZORDEJVQQB-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.77
Rot. Bonds3

About 2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one

2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one (PubChem CID 174715136) has the molecular formula C18H20N8O and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one
PubChem CID174715136
Molecular FormulaC18H20N8O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC Name2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESNc1ncnc2c1ncn2Cc1nc2cccn2c(=O)n1C1CCCCC1
InChIInChI=1S/C18H20N8O/c19-16-15-17(21-10-20-16)24(11-22-15)9-14-23-13-7-4-8-25(13)18(27)26(14)12-5-2-1-3-6-12/h4,7-8,10-12H,1-3,5-6,9H2,(H2,19,20,21)
InChIKeyHYUWZORDEJVQQB-UHFFFAOYSA-N
XLogP1.77
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one with MolForge

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Related Compounds

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-cyclopentylethyl)purin-6-amine
CID 123505932
9-[[5-methyl-3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]methyl]purin-6-amine
CID 70922553
9-[(6-chloro-2-pyridinyl)methyl]purin-6-amine
CID 79241002
2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 70674937
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
6-[(6-aminopurin-9-yl)methyl]pyridine-2-carbohydrazide
CID 106909508
tert-butyl 7-[(6-aminopurin-9-yl)methyl]indole-1-carboxylate
CID 129244616
(6-aminopurin-9-yl)methyl-trifluoroboranuide
CID 63703097
9-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]purin-6-amine
CID 177370737
1-[3-(6-aminopurin-9-yl)propyl]pyrimidin-2-one
CID 66424327
(1S,2S,5S)-3-[(6-aminopurin-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol
CID 10925049

Frequently Asked Questions

What is the IUPAC name of 2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one (CID 174715136) is 2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one is Nc1ncnc2c1ncn2Cc1nc2cccn2c(=O)n1C1CCCCC1.
What is the InChIKey of 2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is HYUWZORDEJVQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O/c19-16-15-17(21-10-20-16)24(11-22-15)9-14-23-13-7-4-8-25(13)18(27)26(14)12-5-2-1-3-6-12/h4,7-8,10-12H,1-3,5-6,9H2,(H2,19,20,21).
What are the key properties of 2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one?
2-[(6-aminopurin-9-yl)methyl]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 364.41 g/mol, XLogP of 1.77, 3 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]-3-cyclohexylpyrrolo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 174715136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).