2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine

C25H34N14O — CID 161469986

IUPAC2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine
SMILESCC(C)n1cnc2c(N)ncnc21.CC(C)n1nnc2c(N)ccnc21.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C9H12N4O.2C8H11N5/c1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-5(2)13-4-12-6-7(9)10-3-11-8(6)13;1-5(2)13-8-7(11-12-13)6(9)3-4-10-8/h4-5H,1-3H3,(H,11,12,14);3-5H,1-2H3,(H2,9,10,11);3-5H,1-2H3,(H2,9,10)
InChIKeyWCYIFQVIZQKVAX-UHFFFAOYSA-N
MW546.64 g/mol
LogP2.99
Rot. Bonds3

About 2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine

2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine (PubChem CID 161469986) has the molecular formula C25H34N14O and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine
PubChem CID161469986
Molecular FormulaC25H34N14O
Molecular Weight546.64 g/mol
Exact Mass546.30
IUPAC Name2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine
SMILESCC(C)n1cnc2c(N)ncnc21.CC(C)n1nnc2c(N)ccnc21.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C9H12N4O.2C8H11N5/c1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-5(2)13-4-12-6-7(9)10-3-11-8(6)13;1-5(2)13-8-7(11-12-13)6(9)3-4-10-8/h4-5H,1-3H3,(H,11,12,14);3-5H,1-2H3,(H2,9,10,11);3-5H,1-2H3,(H2,9,10)
InChIKeyWCYIFQVIZQKVAX-UHFFFAOYSA-N
XLogP2.99
TPSA202.81 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine
CID 160504093
2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one
CID 159981042
6-azido-9-propan-2-ylpurine;4-azido-1-propan-2-ylpyrimidin-2-one;2-methyl-9-propan-2-yl-1H-purin-6-one
CID 159062016
6-chloro-9-propan-2-ylpurine;7-chloro-3-propan-2-yltriazolo[4,5-b]pyridine;8-fluoro-2-methyl-9-propan-2-yl-1H-purin-6-one;5-fluoro-2-methyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;8-fluoro-9-propan-2-ylpurin-6-amine;methane;5-methyl-3-propan-2-yl-4H-imidazo[4,5-b]pyridin-7-one;6-methyl-1-propan-2-yl-5H-imidazo[4,5-c]pyridin-4-one;bis(2-methyl-9-propan-2-ylpurin-6-amine);bis(2-methyl-9-propan-2-yl-1H-purin-6-one);2-methyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-d]pyridazin-7-one
CID 159922589
2-amino-9-propan-2-yl-1H-purin-6-one;2-amino-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;5-amino-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;5-fluoro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;1-propan-2-ylimidazo[4,5-d]pyridazin-4-amine;7-propan-2-ylimidazo[4,5-d]triazin-4-amine;7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-4-amine;9-propan-2-ylpurin-6-amine;9-propan-2-yl-1H-purin-6-one;8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine
CID 163823614
5-amino-3-propan-2-yl-6H-triazolo[4,5-b]pyridin-7-one;6-chloro-9-propan-2-ylpurine;7-chloro-3-propan-2-yltriazolo[4,5-b]pyridine;3-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-4-amine;methane;bis(2-methyl-9-propan-2-ylpurin-6-amine);2-methyl-9-propan-2-yl-1H-purin-6-one;2-methyl-8-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;3-propan-2-ylimidazo[1,2-b]pyridazin-8-amine;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one;7-propan-2-ylimidazo[4,5-c]pyridazin-4-amine;3-propan-2-ylimidazo[4,5-c]pyridin-7-amine;3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;7-propan-2-ylpyrrolo[1,2-b]pyridazin-4-amine;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine
CID 163414512
2-amino-9-propan-2-yl-1H-purin-6-one;5-fluoro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-fluoro-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;6-methyl-1-propan-2-yl-5H-imidazo[4,5-c]pyridin-4-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-5,7-dihydroimidazo[1,2-a]purine-6,9-dione;3-propan-2-yl-4H-imidazo[1,2-a]purin-9-one;8-propan-2-ylimidazo[1,2-a]pyrimidin-5-one;5-propan-2-ylimidazo[1,2-b]pyridazin-8-one;1-propan-2-yl-5H-imidazo[4,5-c]pyridin-4-one;7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-4-amine;9-propan-2-ylpurin-6-amine;9-propan-2-yl-1H-purin-6-one;1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one;7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine
CID 163507427
ethane;9-propan-2-yl-1H-purin-6-one
CID 162724389
2-amino-1,7-dihydropurin-6-one;6-ethynoxy-9-propan-2-ylpurin-2-amine;2-methylpropane;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-6H-imidazo[4,5-b]pyridin-7-one
CID 167533129
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282
2-amino-1-(3-propan-2-ylimidazo[4,5-b]pyridin-7-yl)propan-1-ol
CID 84697742

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine?
The IUPAC name of 2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine (CID 161469986) is 2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine?
The canonical SMILES for 2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine is CC(C)n1cnc2c(N)ncnc21.CC(C)n1nnc2c(N)ccnc21.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.
What is the InChIKey of 2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine?
The InChIKey is WCYIFQVIZQKVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O.2C8H11N5/c1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-5(2)13-4-12-6-7(9)10-3-11-8(6)13;1-5(2)13-8-7(11-12-13)6(9)3-4-10-8/h4-5H,1-3H3,(H,11,12,14);3-5H,1-2H3,(H2,9,10,11);3-5H,1-2H3,(H2,9,10).
What are the key properties of 2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine?
2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine has a molecular weight of 546.64 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-ylpurin-6-amine;3-propan-2-yltriazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 161469986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).