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

C23H32N16O — CID 160504093

IUPAC2-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
SMILESCC(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)n1cnc2c(N)ncnc21.CC(C)n1nnc2c(N)ncnc21
InChIInChI=1S/C8H11N5O.C8H11N5.C7H10N6/c1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14;1-5(2)13-4-12-6-7(9)10-3-11-8(6)13;1-4(2)13-7-5(11-12-13)6(8)9-3-10-7/h3-4H,1-2H3,(H3,9,11,12,14);3-5H,1-2H3,(H2,9,10,11);3-4H,1-2H3,(H2,8,9,10)
InChIKeyQSDVOTVMPXFWCG-UHFFFAOYSA-N
MW548.62 g/mol
LogP1.66
Rot. Bonds3

About 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

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 (PubChem CID 160504093) has the molecular formula C23H32N16O and a molecular weight of 548.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160504093
Molecular FormulaC23H32N16O
Molecular Weight548.62 g/mol
Exact Mass548.29
IUPAC Name2-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
SMILESCC(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)n1cnc2c(N)ncnc21.CC(C)n1nnc2c(N)ncnc21
InChIInChI=1S/C8H11N5O.C8H11N5.C7H10N6/c1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14;1-5(2)13-4-12-6-7(9)10-3-11-8(6)13;1-4(2)13-7-5(11-12-13)6(8)9-3-10-7/h3-4H,1-2H3,(H3,9,11,12,14);3-5H,1-2H3,(H2,9,10,11);3-4H,1-2H3,(H2,8,9,10)
InChIKeyQSDVOTVMPXFWCG-UHFFFAOYSA-N
XLogP1.66
TPSA241.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
CID 136669333
2-amino-7-methyl-9-propan-2-yl-4,5-dihydro-1H-purin-7-ium-6-one;2-amino-9-propan-2-yl-1H-purin-6-one
CID 158691893
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
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
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-[[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 136994055
ethane;9-propan-2-yl-1H-purin-6-one
CID 162724389
2-amino-9-tetradecan-7-yl-1H-purin-6-one
CID 137034322
2-amino-7-propan-2-yl-1H-purin-6-one
CID 135618536
(2R)-2-amino-2-(6-aminopurin-9-yl)acetic acid
CID 40601282

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)n1cnc2c(N)ncnc21.CC(C)n1nnc2c(N)ncnc21.
What is the InChIKey of 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?
The InChIKey is QSDVOTVMPXFWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O.C8H11N5.C7H10N6/c1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14;1-5(2)13-4-12-6-7(9)10-3-11-8(6)13;1-4(2)13-7-5(11-12-13)6(8)9-3-10-7/h3-4H,1-2H3,(H3,9,11,12,14);3-5H,1-2H3,(H2,9,10,11);3-4H,1-2H3,(H2,8,9,10).
What are the key properties of 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?
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 has a molecular weight of 548.62 g/mol, XLogP of 1.66, 3 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160504093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).