N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine

C78H107N27O3 — CID 159836321

IUPACN-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine
SMILESC.CC(C)(C)n1ccc2c(N)ccnc21.CC(C)(C)n1cnc2c(N)ccnc21.CC(C)(C)n1cnc2c(NCc3ccccc3)ncnc21.CC(C)(C)n1cnc2c1N=CCC2=O.CC(C)n1cnc2cncnc21.CCOc1nc(C)nc2c1ncn2C(C)(C)C.Cc1nc2c(ncn2C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C16H19N5.C12H18N4O.C11H15N3.C10H14N4O.C10H14N4.C10H13N3O.C8H10N4.CH4/c1-16(2,3)21-11-20-13-14(18-10-19-15(13)21)17-9-12-7-5-4-6-8-12;1-6-17-11-9-10(14-8(2)15-11)16(7-13-9)12(3,4)5;1-11(2,3)14-7-5-8-9(12)4-6-13-10(8)14;1-6-12-8-7(9(15)13-6)11-5-14(8)10(2,3)4;1-10(2,3)14-6-13-8-7(11)4-5-12-9(8)14;1-10(2,3)13-6-12-8-7(14)4-5-11-9(8)13;1-6(2)12-5-11-7-3-9-4-10-8(7)12;/h4-8,10-11H,9H2,1-3H3,(H,17,18,19);7H,6H2,1-5H3;4-7H,1-3H3,(H2,12,13);5H,1-4H3,(H,12,13,15);4-6H,1-3H3,(H2,11,12);5-6H,4H2,1-3H3;3-6H,1-2H3;1H4
InChIKeyNOCUSFABWGZIEH-UHFFFAOYSA-N
MW1470.90 g/mol
LogP14.78
Rot. Bonds6

About N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine

N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine (PubChem CID 159836321) has the molecular formula C78H107N27O3 and a molecular weight of 1470.90 g/mol. Its IUPAC name is N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine.

Molecular Properties

Compound NameN-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine
PubChem CID159836321
Molecular FormulaC78H107N27O3
Molecular Weight1470.90 g/mol
Exact Mass1469.91
IUPAC NameN-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine
SMILESC.CC(C)(C)n1ccc2c(N)ccnc21.CC(C)(C)n1cnc2c(N)ccnc21.CC(C)(C)n1cnc2c(NCc3ccccc3)ncnc21.CC(C)(C)n1cnc2c1N=CCC2=O.CC(C)n1cnc2cncnc21.CCOc1nc(C)nc2c1ncn2C(C)(C)C.Cc1nc2c(ncn2C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C16H19N5.C12H18N4O.C11H15N3.C10H14N4O.C10H14N4.C10H13N3O.C8H10N4.CH4/c1-16(2,3)21-11-20-13-14(18-10-19-15(13)21)17-9-12-7-5-4-6-8-12;1-6-17-11-9-10(14-8(2)15-11)16(7-13-9)12(3,4)5;1-11(2,3)14-7-5-8-9(12)4-6-13-10(8)14;1-6-12-8-7(9(15)13-6)11-5-14(8)10(2,3)4;1-10(2,3)14-6-13-8-7(11)4-5-12-9(8)14;1-10(2,3)13-6-12-8-7(14)4-5-11-9(8)13;1-6(2)12-5-11-7-3-9-4-10-8(7)12;/h4-8,10-11H,9H2,1-3H3,(H,17,18,19);7H,6H2,1-5H3;4-7H,1-3H3,(H2,12,13);5H,1-4H3,(H,12,13,15);4-6H,1-3H3,(H2,11,12);5-6H,4H2,1-3H3;3-6H,1-2H3;1H4
InChIKeyNOCUSFABWGZIEH-UHFFFAOYSA-N
XLogP14.78
TPSA363.45 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds6
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001470.90
LogP ≤ 514.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Analyze N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine with MolForge

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Related Compounds

N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-[2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
CID 53261962
N-(3-ethyl-1-((6-methylpyridin-2-yl)methyl)-1H-indazol-4-yl)-7-(2-(4-isopropylpiperazin-1-yl)ethoxy)imidazo[1,2-a]pyridine-3-carboxamide
CID 67261121
N-[3-ethyl-1-[(1-ethylpyrazol-3-yl)methyl]indazol-4-yl]-7-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridine-3-carboxamide
CID 68333292
N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-1-[[6-[[3-ethyl-4-[[7-(morpholin-2-ylmethoxy)imidazo[1,2-a]pyridine-3-carbonyl]amino]indazol-1-yl]methyl]-2-pyridinyl]methyl]-7-[2-(3-fluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-1-ium-3-carboxamide
CID 123604695
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(5-methyl-1-tritylimidazol-2-yl)ethylamino]ethyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
CID 146662533
2-amino-N-[4-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-[2-(dimethylamino)ethoxy]-N-(4-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-phenyl-3-pyridinyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-(4-propylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 160371220
2-amino-N-[4-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-[2-(dimethylamino)ethoxy]-N-(4-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[4-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-phenyl-3-pyridinyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 162044128
2-amino-5-[4-(dimethylamino)piperidin-1-yl]-N-(4-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methoxy-3-pyridinyl)-5-[3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-5-(4-methylpiperazin-1-yl)-N-(4-propan-2-yloxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-(4-methyl-3-pyridinyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 162133841
N-[2-[2-[6-[(2-ethyl-4-piperazin-1-ylpyrazolo[4,3-c]pyridine-7-carbonyl)amino]-8-fluoroimidazo[1,2-a]pyridin-2-yl]ethyl]-8-fluoro-7-methoxyimidazo[1,2-a]pyridin-6-yl]-2-[2-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-5-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl]ethyl]-8-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
CID 167500963
7-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethoxy]-N-[3-methyl-1-[(5-methyl-1-propan-2-ylpyrazol-3-yl)methyl]indazol-4-yl]imidazo[1,2-a]pyridine-3-carboxamide
CID 57385096
(S)-7-(2-(3,4-dimethylpiperazin-1-yl)ethoxy)-N-(1-((4,6-dimethylpyridin-2-yl)methyl)-3-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 57385357
(S)-7-(2-(3,4-dimethylpiperazin-1-yl)ethoxy)-N-(1-((6-ethylpyridin-2-yl)methyl)-3-methyl-1H-indazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 57385609

Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine?
The IUPAC name of N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine (CID 159836321) is N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine.
What is the SMILES notation for N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine?
The canonical SMILES for N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine is C.CC(C)(C)n1ccc2c(N)ccnc21.CC(C)(C)n1cnc2c(N)ccnc21.CC(C)(C)n1cnc2c(NCc3ccccc3)ncnc21.CC(C)(C)n1cnc2c1N=CCC2=O.CC(C)n1cnc2cncnc21.CCOc1nc(C)nc2c1ncn2C(C)(C)C.Cc1nc2c(ncn2C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine?
The InChIKey is NOCUSFABWGZIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5.C12H18N4O.C11H15N3.C10H14N4O.C10H14N4.C10H13N3O.C8H10N4.CH4/c1-16(2,3)21-11-20-13-14(18-10-19-15(13)21)17-9-12-7-5-4-6-8-12;1-6-17-11-9-10(14-8(2)15-11)16(7-13-9)12(3,4)5;1-11(2,3)14-7-5-8-9(12)4-6-13-10(8)14;1-6-12-8-7(9(15)13-6)11-5-14(8)10(2,3)4;1-10(2,3)14-6-13-8-7(11)4-5-12-9(8)14;1-10(2,3)13-6-12-8-7(14)4-5-11-9(8)13;1-6(2)12-5-11-7-3-9-4-10-8(7)12;/h4-8,10-11H,9H2,1-3H3,(H,17,18,19);7H,6H2,1-5H3;4-7H,1-3H3,(H2,12,13);5H,1-4H3,(H,12,13,15);4-6H,1-3H3,(H2,11,12);5-6H,4H2,1-3H3;3-6H,1-2H3;1H4.
What are the key properties of N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine?
N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine has a molecular weight of 1470.90 g/mol, XLogP of 14.78, 6 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-tert-butylpurin-6-amine;9-tert-butyl-6-ethoxy-2-methylpurine;3-tert-butylimidazo[4,5-b]pyridin-7-amine;3-tert-butyl-6H-imidazo[4,5-b]pyridin-7-one;9-tert-butyl-2-methyl-1H-purin-6-one;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane;9-propan-2-ylpurine is sourced from PubChem (CID 159836321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).