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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine

C78H105N27O3 — CID 157208238

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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine
SMILESCC(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)(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.C9H12N4/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;1-9(2,3)13-6-12-7-4-10-5-11-8(7)13/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;4-6H,1-3H3
InChIKeyARPDFWBREKYIOK-UHFFFAOYSA-N
MW1468.88 g/mol
LogP14.31
Rot. Bonds5

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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine

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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine (PubChem CID 157208238) has the molecular formula C78H105N27O3 and a molecular weight of 1468.88 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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine.

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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine
PubChem CID157208238
Molecular FormulaC78H105N27O3
Molecular Weight1468.88 g/mol
Exact Mass1467.89
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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine
SMILESCC(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)(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.C9H12N4/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;1-9(2,3)13-6-12-7-4-10-5-11-8(7)13/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;4-6H,1-3H3
InChIKeyARPDFWBREKYIOK-UHFFFAOYSA-N
XLogP14.31
TPSA363.45 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds5
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.88
LogP ≤ 514.31
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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine with MolForge

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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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine?
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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine (CID 157208238) 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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine.
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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine?
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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine is 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)(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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is ARPDFWBREKYIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5.C12H18N4O.C11H15N3.C10H14N4O.C10H14N4.C10H13N3O.C9H12N4/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;1-9(2,3)13-6-12-7-4-10-5-11-8(7)13/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;4-6H,1-3H3.
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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine?
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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 1468.88 g/mol, XLogP of 14.31, 5 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;9-tert-butylpurine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 157208238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).