2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione

C95H122N32O11S — CID 160991859

IUPAC2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione
SMILESCC(C)C.COc1nccc2c(=O)n(C(C)(C)C)cnc12.Cc1c(=O)ncn2cnn(C(C)(C)C)c(=O)c12.Cc1cc(=O)nc2ncn(C(C)(C)C)c(=O)n12.Cc1ccc(=O)n2ccn(C(C)(C)C)c(=O)c12.Cn1c(NCc2ccccn2)nc2ncn(C(C)(C)C)c(=O)c21.Cn1cnc2[nH]cnc(=S)c21.Cn1cnc2nc(N)n(C(C)(C)C)c(=O)c21.[C-]#[N+]c1ccc2c(=O)n(C(C)(C)C)cnc2n1
InChIInChI=1S/C16H20N6O.C13H16N2O2.C12H12N4O.C12H15N3O2.2C11H14N4O2.C10H15N5O.C6H6N4S.C4H10/c1-16(2,3)22-10-19-13-12(14(22)23)21(4)15(20-13)18-9-11-7-5-6-8-17-11;1-9-5-6-10(16)14-7-8-15(13(2,3)4)12(17)11(9)14;1-12(2,3)16-7-14-10-8(11(16)17)5-6-9(13-4)15-10;1-12(2,3)15-7-14-9-8(11(15)16)5-6-13-10(9)17-4;1-7-8-10(17)15(11(2,3)4)13-6-14(8)5-12-9(7)16;1-7-5-8(16)13-9-12-6-14(11(2,3)4)10(17)15(7)9;1-10(2,3)15-8(16)6-7(13-9(15)11)12-5-14(6)4;1-10-3-9-5-4(10)6(11)8-2-7-5;1-4(2)3/h5-8,10H,9H2,1-4H3,(H,18,20);5-8H,1-4H3;5-7H,1-3H3;5-7H,1-4H3;2*5-6H,1-4H3;5H,1-4H3,(H2,11,13);2-3H,1H3,(H,7,8,11);4H,1-3H3
InChIKeyTUSRFTRVOAYIJO-UHFFFAOYSA-N
MW1920.30 g/mol
LogP10.85
Rot. Bonds4

About 2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione

2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione (PubChem CID 160991859) has the molecular formula C95H122N32O11S and a molecular weight of 1920.30 g/mol. Its IUPAC name is 2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione
PubChem CID160991859
Molecular FormulaC95H122N32O11S
Molecular Weight1920.30 g/mol
Exact Mass1918.97
IUPAC Name2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione
SMILESCC(C)C.COc1nccc2c(=O)n(C(C)(C)C)cnc12.Cc1c(=O)ncn2cnn(C(C)(C)C)c(=O)c12.Cc1cc(=O)nc2ncn(C(C)(C)C)c(=O)n12.Cc1ccc(=O)n2ccn(C(C)(C)C)c(=O)c12.Cn1c(NCc2ccccn2)nc2ncn(C(C)(C)C)c(=O)c21.Cn1cnc2[nH]cnc(=S)c21.Cn1cnc2nc(N)n(C(C)(C)C)c(=O)c21.[C-]#[N+]c1ccc2c(=O)n(C(C)(C)C)cnc2n1
InChIInChI=1S/C16H20N6O.C13H16N2O2.C12H12N4O.C12H15N3O2.2C11H14N4O2.C10H15N5O.C6H6N4S.C4H10/c1-16(2,3)22-10-19-13-12(14(22)23)21(4)15(20-13)18-9-11-7-5-6-8-17-11;1-9-5-6-10(16)14-7-8-15(13(2,3)4)12(17)11(9)14;1-12(2,3)16-7-14-10-8(11(16)17)5-6-9(13-4)15-10;1-12(2,3)15-7-14-9-8(11(15)16)5-6-13-10(9)17-4;1-7-8-10(17)15(11(2,3)4)13-6-14(8)5-12-9(7)16;1-7-5-8(16)13-9-12-6-14(11(2,3)4)10(17)15(7)9;1-10(2,3)15-8(16)6-7(13-9(15)11)12-5-14(6)4;1-10-3-9-5-4(10)6(11)8-2-7-5;1-4(2)3/h5-8,10H,9H2,1-4H3,(H,18,20);5-8H,1-4H3;5-7H,1-3H3;5-7H,1-4H3;2*5-6H,1-4H3;5H,1-4H3,(H2,11,13);2-3H,1H3,(H,7,8,11);4H,1-3H3
InChIKeyTUSRFTRVOAYIJO-UHFFFAOYSA-N
XLogP10.85
TPSA494.01 Ų
H-Bond Donors3
H-Bond Acceptors42
Rotatable Bonds4
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001920.30
LogP ≤ 510.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-7-methyl-8-(methylamino)purin-6-one
CID 139494684
9-bromo-4-methyl-6-(pyridin-2-ylmethylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475424
7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione
CID 663453
2-amino-3-tert-butyl-5-methylimidazo[2,1-f][1,2,4]triazin-5-ium-4-one;7-amino-3-tert-butyl-5-methylimidazo[5,1-f][1,2,4]triazin-4-one;2-amino-3-tert-butyl-5-methylpyrazolo[5,1-f][1,2,4]triazin-4-one;2-amino-6-tert-butylpyrido[2,3-d]pyridazin-5-one;2-amino-3-tert-butylpyrido[2,3-d]pyrimidin-4-one;7-[3-(aminomethyl)azetidin-1-yl]-3-tert-butyl-5-methylimidazo[5,1-f][1,2,4]triazin-4-one;7-(azetidin-3-ylamino)-3-tert-butyl-5-methylimidazo[5,1-f][1,2,4]triazin-4-one;7-bromo-3-tert-butyl-5-methylimidazo[5,1-f][1,2,4]triazin-4-one;3-tert-butyl-7-chloro-5-methylimidazo[5,1-f][1,2,4]triazin-4-one;3-tert-butyl-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one;3-tert-butyl-5-methyl-7-(4-methylpiperazin-1-yl)imidazo[5,1-f][1,2,4]triazin-4-one;3-tert-butyl-5-methyl-7-piperidin-1-ylimidazo[5,1-f][1,2,4]triazin-4-one;2-tert-butylpyrido[1,2-d][1,2,4]triazine-1,6-dione
CID 158353285
8-amino-1-tert-butyl-7-methylpurin-6-one;1-tert-butyl-8-chloro-7-methylpurin-6-one;1-tert-butyl-8-(ethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-hydroxyethylamino)-7-methylpurin-6-one;1-tert-butyl-8-(2-methoxyethylamino)-7-methylpurin-6-one;1-tert-butyl-7-methyl-8-(methylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxan-4-ylamino)purin-6-one;1-tert-butyl-7-methyl-8-(oxetan-3-ylamino)purin-6-one;2-[(1-tert-butyl-7-methyl-6-oxopurin-8-yl)amino]-N,N-dimethylacetamide;5-methyl-3H-imidazo[4,5-d]triazin-4-one;2-methylpropane
CID 159587974
2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118124133
1-methyl-3-N-(pyridin-2-ylmethyl)pyrazole-3,4-diamine
CID 103077877
4-methoxy-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazol-3-amine
CID 57037696
2-[1-[6-oxo-2-(pyridin-2-ylmethylamino)-1H-pyrimidin-4-yl]ethyl]phthalazin-1-one
CID 136671332
5-(3-ethoxypyridazin-4-yl)-3-methyl-1-propan-2-yl-N-(pyridin-2-ylmethyl)pyrazolo[4,5-b]pyridin-7-amine
CID 138692753
methyl 2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]propanoate
CID 118961132
2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 20893731

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione?
The IUPAC name of 2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione (CID 160991859) is 2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione.
What is the SMILES notation for 2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione?
The canonical SMILES for 2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione is CC(C)C.COc1nccc2c(=O)n(C(C)(C)C)cnc12.Cc1c(=O)ncn2cnn(C(C)(C)C)c(=O)c12.Cc1cc(=O)nc2ncn(C(C)(C)C)c(=O)n12.Cc1ccc(=O)n2ccn(C(C)(C)C)c(=O)c12.Cn1c(NCc2ccccn2)nc2ncn(C(C)(C)C)c(=O)c21.Cn1cnc2[nH]cnc(=S)c21.Cn1cnc2nc(N)n(C(C)(C)C)c(=O)c21.[C-]#[N+]c1ccc2c(=O)n(C(C)(C)C)cnc2n1.
What is the InChIKey of 2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione?
The InChIKey is TUSRFTRVOAYIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.C13H16N2O2.C12H12N4O.C12H15N3O2.2C11H14N4O2.C10H15N5O.C6H6N4S.C4H10/c1-16(2,3)22-10-19-13-12(14(22)23)21(4)15(20-13)18-9-11-7-5-6-8-17-11;1-9-5-6-10(16)14-7-8-15(13(2,3)4)12(17)11(9)14;1-12(2,3)16-7-14-10-8(11(16)17)5-6-9(13-4)15-10;1-12(2,3)15-7-14-9-8(11(15)16)5-6-13-10(9)17-4;1-7-8-10(17)15(11(2,3)4)13-6-14(8)5-12-9(7)16;1-7-5-8(16)13-9-12-6-14(11(2,3)4)10(17)15(7)9;1-10(2,3)15-8(16)6-7(13-9(15)11)12-5-14(6)4;1-10-3-9-5-4(10)6(11)8-2-7-5;1-4(2)3/h5-8,10H,9H2,1-4H3,(H,18,20);5-8H,1-4H3;5-7H,1-3H3;5-7H,1-4H3;2*5-6H,1-4H3;5H,1-4H3,(H2,11,13);2-3H,1H3,(H,7,8,11);4H,1-3H3.
What are the key properties of 2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione?
2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione has a molecular weight of 1920.30 g/mol, XLogP of 10.85, 4 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-tert-butyl-7-methylpurin-6-one;3-tert-butyl-7-isocyanopyrido[2,3-d]pyrimidin-4-one;3-tert-butyl-8-methoxypyrido[3,4-d]pyrimidin-4-one;1-tert-butyl-7-methyl-8-(pyridin-2-ylmethylamino)purin-6-one;2-tert-butyl-9-methylpyrido[1,2-a]pyrazine-1,6-dione;3-tert-butyl-6-methylpyrimido[1,2-a][1,3,5]triazine-4,8-dione;2-tert-butyl-9-methylpyrimido[1,6-d][1,2,4]triazine-1,8-dione;2-methylpropane;7-methyl-3H-purine-6-thione is sourced from PubChem (CID 160991859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).