6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one

C16H21N7O — CID 159583005

IUPAC6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCNCc1ccc(Cn2c(=O)[nH]c3c(N)nc(C)nc32)cn1
InChIInChI=1S/C16H21N7O/c1-3-6-18-8-12-5-4-11(7-19-12)9-23-15-13(22-16(23)24)14(17)20-10(2)21-15/h4-5,7,18H,3,6,8-9H2,1-2H3,(H,22,24)(H2,17,20,21)
InChIKeyQULPZCWQAIHCNE-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.95
Rot. Bonds6

About 6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 159583005) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID159583005
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCNCc1ccc(Cn2c(=O)[nH]c3c(N)nc(C)nc32)cn1
InChIInChI=1S/C16H21N7O/c1-3-6-18-8-12-5-4-11(7-19-12)9-23-15-13(22-16(23)24)14(17)20-10(2)21-15/h4-5,7,18H,3,6,8-9H2,1-2H3,(H,22,24)(H2,17,20,21)
InChIKeyQULPZCWQAIHCNE-UHFFFAOYSA-N
XLogP0.95
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-amino-9-[(6-ethyl-3-pyridinyl)methyl]-2-methyl-7H-purin-8-one
CID 159958552
6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 156596149
6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596153
6-amino-9-[[5-[(3-aminopropylamino)methyl]-2-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
CID 156596144
6-amino-9-[(6-methyl-3-pyridinyl)methyl]-2-propylsulfanyl-7H-purin-8-one
CID 122671882
6-amino-2-butoxy-9-[[5-(methylaminomethyl)-2-pyridinyl]methyl]-7H-purin-8-one
CID 164834408
2,6-diamino-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one
CID 174423329
6-amino-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[5-(hydroxymethyl)pyrazin-2-yl]methyl]-2-methyl-7H-purin-8-one
CID 161424740
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
CID 126630337
6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
CID 86705213
6-amino-2-butoxy-9-[[6-[4-[(2-methylsulfonylethylamino)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
CID 154702440
6-amino-9-[(6-chloro-3-pyridinyl)methyl]-2-dimethylphosphoryl-7H-purin-8-one
CID 170722671

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one (CID 159583005) is 6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one is CCCNCc1ccc(Cn2c(=O)[nH]c3c(N)nc(C)nc32)cn1.
What is the InChIKey of 6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is QULPZCWQAIHCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-3-6-18-8-12-5-4-11(7-19-12)9-23-15-13(22-16(23)24)14(17)20-10(2)21-15/h4-5,7,18H,3,6,8-9H2,1-2H3,(H,22,24)(H2,17,20,21).
What are the key properties of 6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 327.39 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-9-[[6-(propylaminomethyl)-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 159583005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).