2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one

C93H121N29O6 — CID 158115147

IUPAC2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one
SMILESCC(C)(C)n1nc2ccccc2n1.CC(C)n1cnc(N(C)C)c2ncnc1-2.CC(C)n1cnc2c(=O)[nH]cnc21.CC(C)n1cnc2nc[nH]c2c1=O.CC(C)n1cnc2ncccc21.CCOC(=O)c1cc2ccccc2n1C(C)C.CN(C)c1ncnc2c1ncn2C(C)(C)C.COC(=O)c1nn(C(C)C)c2ccccc12.Cc1nc2ccccc2n1C(C)C
InChIInChI=1S/C14H17NO2.C12H14N2O2.C11H17N5.C11H14N2.C10H15N5.C10H13N3.C9H11N3.2C8H10N4O/c1-4-17-14(16)13-9-11-7-5-6-8-12(11)15(13)10(2)3;1-8(2)14-10-7-5-4-6-9(10)11(13-14)12(15)16-3;1-11(2,3)16-7-14-8-9(15(4)5)12-6-13-10(8)16;1-8(2)13-9(3)12-10-6-4-5-7-11(10)13;1-7(2)15-6-13-9(14(3)4)8-10(15)12-5-11-8;1-10(2,3)13-11-8-6-4-5-7-9(8)12-13;1-7(2)12-6-11-9-8(12)4-3-5-10-9;1-5(2)12-4-11-6-7(12)9-3-10-8(6)13;1-5(2)12-4-11-7-6(8(12)13)9-3-10-7/h5-10H,4H2,1-3H3;4-8H,1-3H3;6-7H,1-5H3;4-8H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;3-7H,1-2H3;3-5H,1-2H3,(H,9,10,13);3-5H,1-2H3,(H,9,10)
InChIKeyFQXGAJYOYNIWCB-UHFFFAOYSA-N
MW1741.19 g/mol
LogP17.40
Rot. Bonds12

About 2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one

2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one (PubChem CID 158115147) has the molecular formula C93H121N29O6 and a molecular weight of 1741.19 g/mol. Its IUPAC name is 2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one.

Molecular Properties

Compound Name2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one
PubChem CID158115147
Molecular FormulaC93H121N29O6
Molecular Weight1741.19 g/mol
Exact Mass1740.01
IUPAC Name2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one
SMILESCC(C)(C)n1nc2ccccc2n1.CC(C)n1cnc(N(C)C)c2ncnc1-2.CC(C)n1cnc2c(=O)[nH]cnc21.CC(C)n1cnc2nc[nH]c2c1=O.CC(C)n1cnc2ncccc21.CCOC(=O)c1cc2ccccc2n1C(C)C.CN(C)c1ncnc2c1ncn2C(C)(C)C.COC(=O)c1nn(C(C)C)c2ccccc12.Cc1nc2ccccc2n1C(C)C
InChIInChI=1S/C14H17NO2.C12H14N2O2.C11H17N5.C11H14N2.C10H15N5.C10H13N3.C9H11N3.2C8H10N4O/c1-4-17-14(16)13-9-11-7-5-6-8-12(11)15(13)10(2)3;1-8(2)14-10-7-5-4-6-9(10)11(13-14)12(15)16-3;1-11(2,3)16-7-14-8-9(15(4)5)12-6-13-10(8)16;1-8(2)13-9(3)12-10-6-4-5-7-11(10)13;1-7(2)15-6-13-9(14(3)4)8-10(15)12-5-11-8;1-10(2,3)13-11-8-6-4-5-7-9(8)12-13;1-7(2)12-6-11-9-8(12)4-3-5-10-9;1-5(2)12-4-11-6-7(12)9-3-10-8(6)13;1-5(2)12-4-11-7-6(8(12)13)9-3-10-7/h5-10H,4H2,1-3H3;4-8H,1-3H3;6-7H,1-5H3;4-8H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;3-7H,1-2H3;3-5H,1-2H3,(H,9,10,13);3-5H,1-2H3,(H,9,10)
InChIKeyFQXGAJYOYNIWCB-UHFFFAOYSA-N
XLogP17.40
TPSA375.41 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds12
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001741.19
LogP ≤ 517.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Analyze 2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate
CID 118710523
ethyl 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate
CID 118710524
ethyl 6-[(1R,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710529
ethyl 6-[(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-3-carboxylate
CID 118710530
ethyl 5-[4-fluoro-3-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-methyl-pyrazole-3-carboxylate
CID 49770155
ethyl 6-[(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyridine-2-carboxylate
CID 25204352
7-[4-[6-(1H-benzimidazole-4-carbonylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-3-oxo-1H-isoindol-5-yl]morpholin-2-yl]-N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
CID 142501128
N-[5-[2-[3-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-4-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-[[1-[2-(1-phenylethoxy)ethyl]imidazo[4,5-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[2-(pyridin-4-ylmethoxy)ethyl]imidazo[4,5-c]pyridine-6-carboxamide
CID 154991766
[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone
CID 167577923
[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone
CID 167659374
4-[4-(cyclopropylamino)piperidin-1-yl]-N-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-5-[4-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-7-(pyrrolidine-3-carbonylamino)-1H-benzimidazol-2-yl]-2-(hydroxymethyl)pyrazolo[1,5-a]pyridine-7-carboxamide
CID 172304355
methyl 2-[6-chloro-4-[(8S,11S,15R)-22-fluoro-15-methoxy-13,18-dimethyl-12-oxo-7,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-10-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-5-fluorobenzoate
CID 176142478

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one?
The IUPAC name of 2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one (CID 158115147) is 2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one.
What is the SMILES notation for 2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one?
The canonical SMILES for 2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one is CC(C)(C)n1nc2ccccc2n1.CC(C)n1cnc(N(C)C)c2ncnc1-2.CC(C)n1cnc2c(=O)[nH]cnc21.CC(C)n1cnc2nc[nH]c2c1=O.CC(C)n1cnc2ncccc21.CCOC(=O)c1cc2ccccc2n1C(C)C.CN(C)c1ncnc2c1ncn2C(C)(C)C.COC(=O)c1nn(C(C)C)c2ccccc12.Cc1nc2ccccc2n1C(C)C.
What is the InChIKey of 2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one?
The InChIKey is FQXGAJYOYNIWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.C12H14N2O2.C11H17N5.C11H14N2.C10H15N5.C10H13N3.C9H11N3.2C8H10N4O/c1-4-17-14(16)13-9-11-7-5-6-8-12(11)15(13)10(2)3;1-8(2)14-10-7-5-4-6-9(10)11(13-14)12(15)16-3;1-11(2,3)16-7-14-8-9(15(4)5)12-6-13-10(8)16;1-8(2)13-9(3)12-10-6-4-5-7-11(10)13;1-7(2)15-6-13-9(14(3)4)8-10(15)12-5-11-8;1-10(2,3)13-11-8-6-4-5-7-9(8)12-13;1-7(2)12-6-11-9-8(12)4-3-5-10-9;1-5(2)12-4-11-6-7(12)9-3-10-8(6)13;1-5(2)12-4-11-7-6(8(12)13)9-3-10-7/h5-10H,4H2,1-3H3;4-8H,1-3H3;6-7H,1-5H3;4-8H,1-3H3;5-7H,1-4H3;4-7H,1-3H3;3-7H,1-2H3;3-5H,1-2H3,(H,9,10,13);3-5H,1-2H3,(H,9,10).
What are the key properties of 2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one?
2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one has a molecular weight of 1741.19 g/mol, XLogP of 17.40, 12 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzotriazole;9-tert-butyl-N,N-dimethylpurin-6-amine;N,N-dimethyl-3-propan-2-ylpurin-6-amine;ethyl 1-propan-2-ylindole-2-carboxylate;2-methyl-1-propan-2-ylbenzimidazole;methyl 1-propan-2-ylindazole-3-carboxylate;1-propan-2-ylimidazo[4,5-b]pyridine;1-propan-2-yl-7H-purin-6-one;9-propan-2-yl-1H-purin-6-one is sourced from PubChem (CID 158115147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).