2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide

C62H80N18O6 — CID 159578157

IUPAC2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide
SMILESC.C.C=C1N=C(N)C=CN1C(C)C.C=C1NC(=O)C=CN1C(C)C.CC(C)n1ccc(NC(=O)c2ccccc2)nc1=O.CC(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)n1cnc2c(OCc3ccccc3)nc(NC(=O)c3ccccc3)nc21
InChIInChI=1S/C22H21N5O2.C14H15N3O2.C8H11N5O.C8H13N3.C8H12N2O.2CH4/c1-15(2)27-14-23-18-19(27)24-22(25-20(28)17-11-7-4-8-12-17)26-21(18)29-13-16-9-5-3-6-10-16;1-10(2)17-9-8-12(16-14(17)19)15-13(18)11-6-4-3-5-7-11;1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14;1-6(2)11-5-4-8(9)10-7(11)3;1-6(2)10-5-4-8(11)9-7(10)3;;/h3-12,14-15H,13H2,1-2H3,(H,24,25,26,28);3-10H,1-2H3,(H,15,16,18,19);3-4H,1-2H3,(H3,9,11,12,14);4-6H,3H2,1-2H3,(H2,9,10);4-6H,3H2,1-2H3,(H,9,11);2*1H4
InChIKeyMIQZTLQWDLPORP-UHFFFAOYSA-N
MW1173.44 g/mol
LogP9.73
Rot. Bonds12

About 2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide

2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide (PubChem CID 159578157) has the molecular formula C62H80N18O6 and a molecular weight of 1173.44 g/mol. Its IUPAC name is 2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide.

Molecular Properties

Compound Name2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide
PubChem CID159578157
Molecular FormulaC62H80N18O6
Molecular Weight1173.44 g/mol
Exact Mass1172.65
IUPAC Name2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide
SMILESC.C.C=C1N=C(N)C=CN1C(C)C.C=C1NC(=O)C=CN1C(C)C.CC(C)n1ccc(NC(=O)c2ccccc2)nc1=O.CC(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)n1cnc2c(OCc3ccccc3)nc(NC(=O)c3ccccc3)nc21
InChIInChI=1S/C22H21N5O2.C14H15N3O2.C8H11N5O.C8H13N3.C8H12N2O.2CH4/c1-15(2)27-14-23-18-19(27)24-22(25-20(28)17-11-7-4-8-12-17)26-21(18)29-13-16-9-5-3-6-10-16;1-10(2)17-9-8-12(16-14(17)19)15-13(18)11-6-4-3-5-7-11;1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14;1-6(2)11-5-4-8(9)10-7(11)3;1-6(2)10-5-4-8(11)9-7(10)3;;/h3-12,14-15H,13H2,1-2H3,(H,24,25,26,28);3-10H,1-2H3,(H,15,16,18,19);3-4H,1-2H3,(H3,9,11,12,14);4-6H,3H2,1-2H3,(H2,9,10);4-6H,3H2,1-2H3,(H,9,11);2*1H4
InChIKeyMIQZTLQWDLPORP-UHFFFAOYSA-N
XLogP9.73
TPSA309.47 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.44
LogP ≤ 59.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide with MolForge

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Related Compounds

6-ethoxy-2-methyl-9-propan-2-ylpurine;6-ethoxy-9-propan-2-ylpurin-2-amine;2-methylidene-1-propan-2-ylpyrimidin-4-amine;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)acetamide;1-propan-2-ylpyrimidine-2,4-dione
CID 161186702
4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone;9-propan-2-yl-1H-purin-6-one
CID 161053230
4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-phenacyl-1-propan-2-ylpyrimidin-2-one;4-phenacyl-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone
CID 157407455
5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one
CID 161052737
methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one
CID 162265506
methane;6-methylidene-9-propan-2-yl-1H-purine;4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-4-methylidene-1-propan-2-ylpyrimidin-2-one;5-methyl-6-(2-phenylprop-2-enyl)-3-propan-2-yl-1,6-dihydropyrimidin-2-one;[4-[[2-[(2-phenylacetyl)amino]-9-propan-2-ylpurin-6-yl]oxymethyl]phenyl] 2,2-dimethylpropanoate;1-phenyl-2-(9-propan-2-ylpurin-6-yl)ethanone;4-(2-phenylprop-2-enyl)-1-propan-2-ylpyrimidin-2-one
CID 158375558
9H-fluoren-9-ylmethyl N-(6-oxo-9-propan-2-yl-1H-purin-2-yl)carbamate;9H-fluoren-9-ylmethyl N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)carbamate;9H-fluoren-9-ylmethyl N-(9-propan-2-ylpurin-6-yl)carbamate
CID 161456477
2-(benzylamino)-9-propan-2-yl-1H-purin-6-one;4-(benzylamino)-1-propan-2-ylpyrimidin-2-one;N-benzyl-9-propan-2-ylpurin-6-amine
CID 158643822
N-[6-(2-cyanoethoxy)-9-propan-2-ylpurin-2-yl]-2-phenylacetamide;ethane;prop-1-ene
CID 145408609
ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 137033651
[(2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-1,4-bis[di(propan-2-yloxy)phosphorylmethoxy]butan-2-yl] benzoate
CID 135823045
propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate
CID 174032595

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide?
The IUPAC name of 2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide (CID 159578157) is 2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide.
What is the SMILES notation for 2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide?
The canonical SMILES for 2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide is C.C.C=C1N=C(N)C=CN1C(C)C.C=C1NC(=O)C=CN1C(C)C.CC(C)n1ccc(NC(=O)c2ccccc2)nc1=O.CC(C)n1cnc2c(=O)[nH]c(N)nc21.CC(C)n1cnc2c(OCc3ccccc3)nc(NC(=O)c3ccccc3)nc21.
What is the InChIKey of 2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide?
The InChIKey is MIQZTLQWDLPORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2.C14H15N3O2.C8H11N5O.C8H13N3.C8H12N2O.2CH4/c1-15(2)27-14-23-18-19(27)24-22(25-20(28)17-11-7-4-8-12-17)26-21(18)29-13-16-9-5-3-6-10-16;1-10(2)17-9-8-12(16-14(17)19)15-13(18)11-6-4-3-5-7-11;1-4(2)13-3-10-5-6(13)11-8(9)12-7(5)14;1-6(2)11-5-4-8(9)10-7(11)3;1-6(2)10-5-4-8(11)9-7(10)3;;/h3-12,14-15H,13H2,1-2H3,(H,24,25,26,28);3-10H,1-2H3,(H,15,16,18,19);3-4H,1-2H3,(H3,9,11,12,14);4-6H,3H2,1-2H3,(H2,9,10);4-6H,3H2,1-2H3,(H,9,11);2*1H4.
What are the key properties of 2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide?
2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide has a molecular weight of 1173.44 g/mol, XLogP of 9.73, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-propan-2-yl-1H-purin-6-one;methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)benzamide;N-(6-phenylmethoxy-9-propan-2-ylpurin-2-yl)benzamide is sourced from PubChem (CID 159578157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).