methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone

C108H165N53O7S — CID 157068039

IUPACmethane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESC.C.C.C.C.C=C1N=C(N)C=CN1C(C)C.C=C1NC(=O)C=CN1C(C)C.CC(=O)c1ncn(C(C)C)n1.CC(C)N1Nc2ccc(=O)nc3ncnc1c23.CC(C)n1cnc2c(N(C)CS(C)(=O)=O)ncnc21.CC(C)n1cnc2c(N)ncnc21.CC(C)n1ncc2c(N)ccnc21.CC(C)n1nnc2c(N)ncnc21.Cc1nc(N)c2ncn(C(C)C)c2n1.Cc1nc(N)c2nnn(C(C)C)c2n1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.Cc1nc2c(nnn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C11H17N5O2S.C11H11N5O.C9H13N5.C9H12N4O.C9H12N4.C8H12N6.C8H11N5O.C8H11N5.C8H13N3.C8H12N2O.C7H10N6.C7H11N3O.5CH4/c1-8(2)16-6-14-9-10(12-5-13-11(9)16)15(3)7-19(4,17)18;1-6(2)16-11-9-7(15-16)3-4-8(17)14-10(9)12-5-13-11;1-5(2)14-4-11-7-8(10)12-6(3)13-9(7)14;1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-6(2)13-9-7(5-12-13)8(10)3-4-11-9;1-4(2)14-8-6(12-13-14)7(9)10-5(3)11-8;1-4(2)13-7-6(11-12-13)8(14)10-5(3)9-7;1-5(2)13-4-12-6-7(9)10-3-11-8(6)13;1-6(2)11-5-4-8(9)10-7(11)3;1-6(2)10-5-4-8(11)9-7(10)3;1-4(2)13-7-5(11-12-13)6(8)9-3-10-7;1-5(2)10-4-8-7(9-10)6(3)11;;;;;/h5-6,8H,7H2,1-4H3;3-6,15H,1-2H3;4-5H,1-3H3,(H2,10,12,13);4-5H,1-3H3,(H,11,12,14);3-6H,1-2H3,(H2,10,11);4H,1-3H3,(H2,9,10,11);4H,1-3H3,(H,9,10,14);3-5H,1-2H3,(H2,9,10,11);4-6H,3H2,1-2H3,(H2,9,10);4-6H,3H2,1-2H3,(H,9,11);3-4H,1-2H3,(H2,8,9,10);4-5H,1-3H3;5*1H4
InChIKeyYRFHTEVVQFAKRX-UHFFFAOYSA-N
MW2349.94 g/mol
LogP14.26
Rot. Bonds16

About methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone

methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone (PubChem CID 157068039) has the molecular formula C108H165N53O7S and a molecular weight of 2349.94 g/mol. Its IUPAC name is methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Namemethane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone
PubChem CID157068039
Molecular FormulaC108H165N53O7S
Molecular Weight2349.94 g/mol
Exact Mass2348.39
IUPAC Namemethane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESC.C.C.C.C.C=C1N=C(N)C=CN1C(C)C.C=C1NC(=O)C=CN1C(C)C.CC(=O)c1ncn(C(C)C)n1.CC(C)N1Nc2ccc(=O)nc3ncnc1c23.CC(C)n1cnc2c(N(C)CS(C)(=O)=O)ncnc21.CC(C)n1cnc2c(N)ncnc21.CC(C)n1ncc2c(N)ccnc21.CC(C)n1nnc2c(N)ncnc21.Cc1nc(N)c2ncn(C(C)C)c2n1.Cc1nc(N)c2nnn(C(C)C)c2n1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.Cc1nc2c(nnn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C11H17N5O2S.C11H11N5O.C9H13N5.C9H12N4O.C9H12N4.C8H12N6.C8H11N5O.C8H11N5.C8H13N3.C8H12N2O.C7H10N6.C7H11N3O.5CH4/c1-8(2)16-6-14-9-10(12-5-13-11(9)16)15(3)7-19(4,17)18;1-6(2)16-11-9-7(15-16)3-4-8(17)14-10(9)12-5-13-11;1-5(2)14-4-11-7-8(10)12-6(3)13-9(7)14;1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-6(2)13-9-7(5-12-13)8(10)3-4-11-9;1-4(2)14-8-6(12-13-14)7(9)10-5(3)11-8;1-4(2)13-7-6(11-12-13)8(14)10-5(3)9-7;1-5(2)13-4-12-6-7(9)10-3-11-8(6)13;1-6(2)11-5-4-8(9)10-7(11)3;1-6(2)10-5-4-8(11)9-7(10)3;1-4(2)13-7-5(11-12-13)6(8)9-3-10-7;1-5(2)10-4-8-7(9-10)6(3)11;;;;;/h5-6,8H,7H2,1-4H3;3-6,15H,1-2H3;4-5H,1-3H3,(H2,10,12,13);4-5H,1-3H3,(H,11,12,14);3-6H,1-2H3,(H2,10,11);4H,1-3H3,(H2,9,10,11);4H,1-3H3,(H,9,10,14);3-5H,1-2H3,(H2,9,10,11);4-6H,3H2,1-2H3,(H2,9,10);4-6H,3H2,1-2H3,(H,9,11);3-4H,1-2H3,(H2,8,9,10);4-5H,1-3H3;5*1H4
InChIKeyYRFHTEVVQFAKRX-UHFFFAOYSA-N
XLogP14.26
TPSA774.75 Ų
H-Bond Donors10
H-Bond Acceptors57
Rotatable Bonds16
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002349.94
LogP ≤ 514.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1057

Analyze methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-6-methyl-2-pyridinyl]-6-(3-fluoropyrrolidin-1-yl)-1-[2-[[6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 123839257
N-[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-1-[[2-[[6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-6-methyl-4-pyridinyl]methyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 145564679
N-[4-[[3-[[4-[[6-(3,3-difluoropyrrolidin-1-yl)-3-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamoyl]-6-[(3R)-3-fluoropyrrolidin-1-yl]-5H-imidazo[1,2-b]pyridazin-1-yl]methyl]-6-methyl-2-pyridinyl]-6-[(3S)-3-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 162591910
4-N-cyclopropyl-4-N,1-dimethyl-5-N-(2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-4,5-dicarboxamide;1-methyl-N-(2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-4-(pyrrolidine-1-carbonyl)pyrazole-5-carboxamide
CID 89464826
6-[3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 123532736
6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-1-[[6-[[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-methyl-2-pyridinyl]methyl]-N-(4,6-dimethyl-2-pyridinyl)imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 145564783
2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-9-methyl-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-(4-ethylpiperazin-1-yl)-2-(2-methylimidazo[1,2-a]pyridin-7-yl)pyrido[1,2-a]pyrimidin-4-one;7-(1-ethylpiperidin-4-yl)-2-(2-methylimidazo[1,2-a]pyridin-7-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-7-yl)-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-7-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 157105541
2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-methyl-3H-imidazo[4,5-c]pyridine-7-carboxamide;2-[5-[5-(methanesulfonamido)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-methyl-3H-imidazo[4,5-c]pyridine-7-carboxamide;N-methyl-2-[5-[5-[(4-methylpiperazine-1-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide;N-methyl-2-[5-[5-[(1-methylpiperidine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
CID 157125990
9-tert-butyl-2-fluoropurin-6-amine;9-tert-butyl-8-fluoropurin-6-amine;1-tert-butylimidazo[4,5-c]pyridin-4-amine;3-tert-butyl-6H-imidazo[4,5-d]pyridazin-7-one;3-tert-butyl-5-methyl-4H-imidazo[4,5-b]pyridin-7-one;1-tert-butyl-6-methyl-5H-imidazo[4,5-c]pyridin-4-one;9-tert-butyl-2-methylpurin-6-amine;9-tert-butyl-2-methyl-3H-purine-6-thione;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butyl-6-methyltriazolo[4,5-c]pyridine;3-tert-butyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one;3-tert-butyltriazolo[4,5-b]pyridin-7-amine;1-tert-butyltriazolo[4,5-c]pyridin-4-amine;1-tert-butyltriazolo[4,5-c]pyridin-7-amine
CID 157172877
tris(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-[2-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]acetamide);methanesulfonic acid;methylsulfinylmethane
CID 157173537
5-amino-3-propan-2-yl-4H-imidazo[4,5-b]pyridin-7-one;2-amino-9-propan-2-yl-3H-purine-6-thione;4-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridine;7-ethyl-3-propan-2-ylimidazo[4,5-b]pyridine;2-fluoro-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;5-isocyano-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine;2-methylidene-9-propan-2-yl-3H-purin-6-one;N-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-7-amine;2-methyl-9-propan-2-ylpurine;1-propan-2-yl-5H-benzimidazol-4-one;3-propan-2-yl-7H-imidazo[1,2-b]pyridazin-8-one;3-propan-2-ylimidazo[4,5-b]pyridine;7-propan-2-yl-3H-imidazo[4,5-c]pyridazin-4-one;3-propan-2-yl-6H-imidazo[4,5-c]pyridin-7-one;3-propan-2-yl-6H-pyrazolo[1,5-a]pyrimidin-7-one;1-propan-2-yl-5H-pyrazolo[5,4-b]pyridin-4-one;7-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-4-amine;3-propan-2-yl-6H-triazolo[4,5-b]pyridin-7-one
CID 157184370
N,N-diethyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide;2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethyl-3H-imidazo[4,5-c]pyridine-7-carboxamide;N,N-dimethyl-2-[5-[5-[(4-methylpiperazine-1-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide;N,N-dimethyl-2-[5-[5-[(1-methylpiperidine-4-carbonyl)amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide;2-[5-[5-(methanesulfonamido)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethyl-3H-imidazo[4,5-c]pyridine-7-carboxamide
CID 157199432

Frequently Asked Questions

What is the IUPAC name of methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone (CID 157068039) is methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone is C.C.C.C.C.C=C1N=C(N)C=CN1C(C)C.C=C1NC(=O)C=CN1C(C)C.CC(=O)c1ncn(C(C)C)n1.CC(C)N1Nc2ccc(=O)nc3ncnc1c23.CC(C)n1cnc2c(N(C)CS(C)(=O)=O)ncnc21.CC(C)n1cnc2c(N)ncnc21.CC(C)n1ncc2c(N)ccnc21.CC(C)n1nnc2c(N)ncnc21.Cc1nc(N)c2ncn(C(C)C)c2n1.Cc1nc(N)c2nnn(C(C)C)c2n1.Cc1nc2c(ncn2C(C)C)c(=O)[nH]1.Cc1nc2c(nnn2C(C)C)c(=O)[nH]1.
What is the InChIKey of methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is YRFHTEVVQFAKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S.C11H11N5O.C9H13N5.C9H12N4O.C9H12N4.C8H12N6.C8H11N5O.C8H11N5.C8H13N3.C8H12N2O.C7H10N6.C7H11N3O.5CH4/c1-8(2)16-6-14-9-10(12-5-13-11(9)16)15(3)7-19(4,17)18;1-6(2)16-11-9-7(15-16)3-4-8(17)14-10(9)12-5-13-11;1-5(2)14-4-11-7-8(10)12-6(3)13-9(7)14;1-5(2)13-4-10-7-8(13)11-6(3)12-9(7)14;1-6(2)13-9-7(5-12-13)8(10)3-4-11-9;1-4(2)14-8-6(12-13-14)7(9)10-5(3)11-8;1-4(2)13-7-6(11-12-13)8(14)10-5(3)9-7;1-5(2)13-4-12-6-7(9)10-3-11-8(6)13;1-6(2)11-5-4-8(9)10-7(11)3;1-6(2)10-5-4-8(11)9-7(10)3;1-4(2)13-7-5(11-12-13)6(8)9-3-10-7;1-5(2)10-4-8-7(9-10)6(3)11;;;;;/h5-6,8H,7H2,1-4H3;3-6,15H,1-2H3;4-5H,1-3H3,(H2,10,12,13);4-5H,1-3H3,(H,11,12,14);3-6H,1-2H3,(H2,10,11);4H,1-3H3,(H2,9,10,11);4H,1-3H3,(H,9,10,14);3-5H,1-2H3,(H2,9,10,11);4-6H,3H2,1-2H3,(H2,9,10);4-6H,3H2,1-2H3,(H,9,11);3-4H,1-2H3,(H2,8,9,10);4-5H,1-3H3;5*1H4.
What are the key properties of methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 2349.94 g/mol, XLogP of 14.26, 16 rotatable bonds, 10 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methylidene-1-propan-2-ylpyrimidin-4-amine;2-methylidene-1-propan-2-ylpyrimidin-4-one;N-methyl-N-(methylsulfonylmethyl)-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-ylpurin-6-amine;2-methyl-9-propan-2-yl-1H-purin-6-one;5-methyl-3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;5-methyl-3-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one;3-propan-2-yl-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1(13),4,6,8,11-pentaen-10-one;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-b]pyridin-4-amine;3-propan-2-yltriazolo[4,5-d]pyrimidin-7-amine;1-(1-propan-2-yl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 157068039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).