2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine

C52H72N25O6+ — CID 161183485

IUPAC2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine
SMILESC=C1N=C(N)c2ncn(C(C)C)c2N1.C=C1NC(=O)c2[nH]c(=O)n(C(C)C)c2N1.CC(C)N1C=NC2C(=O)CC=NC21.CC(C)[n+]1c[nH]c2c(=O)[nH]c(=O)[nH]c21.CC(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)n1cnc2c(N)ccnc21
InChIInChI=1S/C9H13N5.C9H12N4O2.C9H12N4.C9H13N3O.C8H11N5O.C8H10N4O2/c1-5(2)14-4-11-7-8(10)12-6(3)13-9(7)14;1-4(2)13-7-6(12-9(13)15)8(14)11-5(3)10-7;1-6(2)13-5-12-8-7(10)3-4-11-9(8)13;1-6(2)12-5-11-8-7(13)3-4-10-9(8)12;1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14;1-4(2)12-3-9-5-6(12)10-8(14)11-7(5)13/h4-5,13H,3H2,1-2H3,(H2,10,12);4,10H,3H2,1-2H3,(H,11,14)(H,12,15);3-6H,1-2H3,(H2,10,11);4-6,8-9H,3H2,1-2H3;3-4H,1-2H3,(H3,9,11,12,14);3-4H,1-2H3,(H2,10,11,13,14)/p+1
InChIKeyZXSLIRRNSWTDAP-UHFFFAOYSA-O
MW1143.32 g/mol
LogP3.22
Rot. Bonds6

About 2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine

2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine (PubChem CID 161183485) has the molecular formula C52H72N25O6+ and a molecular weight of 1143.32 g/mol. Its IUPAC name is 2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine
PubChem CID161183485
Molecular FormulaC52H72N25O6+
Molecular Weight1143.32 g/mol
Exact Mass1142.61
IUPAC Name2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine
SMILESC=C1N=C(N)c2ncn(C(C)C)c2N1.C=C1NC(=O)c2[nH]c(=O)n(C(C)C)c2N1.CC(C)N1C=NC2C(=O)CC=NC21.CC(C)[n+]1c[nH]c2c(=O)[nH]c(=O)[nH]c21.CC(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)n1cnc2c(N)ccnc21
InChIInChI=1S/C9H13N5.C9H12N4O2.C9H12N4.C9H13N3O.C8H11N5O.C8H10N4O2/c1-5(2)14-4-11-7-8(10)12-6(3)13-9(7)14;1-4(2)13-7-6(12-9(13)15)8(14)11-5(3)10-7;1-6(2)13-5-12-8-7(10)3-4-11-9(8)13;1-6(2)12-5-11-8-7(13)3-4-10-9(8)12;1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14;1-4(2)12-3-9-5-6(12)10-8(14)11-7(5)13/h4-5,13H,3H2,1-2H3,(H2,10,12);4,10H,3H2,1-2H3,(H,11,14)(H,12,15);3-6H,1-2H3,(H2,10,11);4-6,8-9H,3H2,1-2H3;3-4H,1-2H3,(H3,9,11,12,14);3-4H,1-2H3,(H2,10,11,13,14)/p+1
InChIKeyZXSLIRRNSWTDAP-UHFFFAOYSA-O
XLogP3.22
TPSA423.89 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.32
LogP ≤ 53.22
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine with MolForge

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Related Compounds

US11535621, Example 64
CID 155786260
N-(2-fluoroethyl)-9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]purine-8-carboxamide
CID 89984144
9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-7H-purin-9-ium-8-carboxamide
CID 123552298
N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 129228857
3-amino-N-[(3-ethyl-5-fluoro-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 139580763
2-imidazol-1-yl-N-[4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 158951929
tris(4-amino-5-methyl-1-propan-2-ylpyrimidin-2-one);2-amino-7-propan-2-yl-5-(trifluoromethyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-but-3-enyl-9-propan-2-yl-1H-purin-6-one;2,5-dimethyl-7-propan-2-yl-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane;tris(5-methyl-1-propan-2-ylpyrimidine-2,4-dione);9-propan-2-yl-N-prop-2-enylpurin-6-amine;1-propan-2-yl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-4-amine
CID 159081858
2-imidazol-1-yl-N-[4-[methyl(2,2,2-trifluoroethyl)amino]cyclohexyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 159729707
N-[(1S,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 171853075
(2S)-6-amino-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-oxo-1H-1,8-naphthyridin-3-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]hexanamide
CID 16131848
N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-[2-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]-[2-oxo-2-[[(2S)-1-oxopropan-2-yl]amino]ethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(6-pyridin-2-yl-3-pyridinyl)acetamide
CID 50990906
N-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-aminoethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]acetyl]amino]ethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethylamino]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylamino]-2-oxoethyl]-2-(6-pyridin-2-yl-3-pyridinyl)acetamide
CID 50990907

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine (CID 161183485) is 2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine is C=C1N=C(N)c2ncn(C(C)C)c2N1.C=C1NC(=O)c2[nH]c(=O)n(C(C)C)c2N1.CC(C)N1C=NC2C(=O)CC=NC21.CC(C)[n+]1c[nH]c2c(=O)[nH]c(=O)[nH]c21.CC(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)n1cnc2c(N)ccnc21.
What is the InChIKey of 2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine?
The InChIKey is ZXSLIRRNSWTDAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13N5.C9H12N4O2.C9H12N4.C9H13N3O.C8H11N5O.C8H10N4O2/c1-5(2)14-4-11-7-8(10)12-6(3)13-9(7)14;1-4(2)13-7-6(12-9(13)15)8(14)11-5(3)10-7;1-6(2)13-5-12-8-7(10)3-4-11-9(8)13;1-6(2)12-5-11-8-7(13)3-4-10-9(8)12;1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14;1-4(2)12-3-9-5-6(12)10-8(14)11-7(5)13/h4-5,13H,3H2,1-2H3,(H2,10,12);4,10H,3H2,1-2H3,(H,11,14)(H,12,15);3-6H,1-2H3,(H2,10,11);4-6,8-9H,3H2,1-2H3;3-4H,1-2H3,(H3,9,11,12,14);3-4H,1-2H3,(H2,10,11,13,14)/p+1.
What are the key properties of 2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine?
2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine has a molecular weight of 1143.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-propan-2-yl-1H-purin-6-one;2-methylidene-9-propan-2-yl-3,7-dihydropurine-6,8-dione;2-methylidene-9-propan-2-yl-3H-purin-6-amine;3-propan-2-yl-6,7a-dihydro-3aH-imidazo[4,5-b]pyridin-7-one;9-propan-2-yl-3,7-dihydropurin-9-ium-2,6-dione;3-propan-2-ylimidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 161183485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).