3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane

C58H79BrClN13O — CID 164954203

About 3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane

3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane (PubChem CID 164954203) has the molecular formula C58H79BrClN13O and a molecular weight of 1089.72 g/mol. Its IUPAC name is 3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane.

Molecular Properties

• Compound Name: 3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane
• PubChem CID: 164954203
• Molecular Formula: C58H79BrClN13O
• Molecular Weight: 1089.72 g/mol
• Exact Mass: 1087.54
• IUPAC Name: 3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane
• SMILES: C.CC(C)(C)n1ccc2c(Cl)ccnc21.CC(C)(C)n1ccc2c(N)ccnc21.CNc1ccnc2c1ccn2C(C)(C)C.COc1ncnc2c1ccn2C(C)(C)C.Cc1ccnc2c1c(Br)cn2C(C)(C)C
• InChI: InChI=1S/C12H15BrN2.C12H17N3.C11H13ClN2.C11H15N3O.C11H15N3.CH4/c1-8-5-6-14-11-10(8)9(13)7-15(11)12(2,3)4;1-12(2,3)15-8-6-9-10(13-4)5-7-14-11(9)15;1-11(2,3)14-7-5-8-9(12)4-6-13-10(8)14;1-11(2,3)14-6-5-8-9(14)12-7-13-10(8)15-4;1-11(2,3)14-7-5-8-9(12)4-6-13-10(8)14;/h5-7H,1-4H3;5-8H,1-4H3,(H,13,14);4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3,(H2,12,13);1H4
• InChIKey: AYHPUSYWEKKALF-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 149.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.72
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane?

The IUPAC name of 3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane (CID 164954203) is 3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane.

What is the SMILES notation for 3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane?

The canonical SMILES for 3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane is C.CC(C)(C)n1ccc2c(Cl)ccnc21.CC(C)(C)n1ccc2c(N)ccnc21.CNc1ccnc2c1ccn2C(C)(C)C.COc1ncnc2c1ccn2C(C)(C)C.Cc1ccnc2c1c(Br)cn2C(C)(C)C.

What is the InChIKey of 3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane?

The InChIKey is AYHPUSYWEKKALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2.C12H17N3.C11H13ClN2.C11H15N3O.C11H15N3.CH4/c1-8-5-6-14-11-10(8)9(13)7-15(11)12(2,3)4;1-12(2,3)15-8-6-9-10(13-4)5-7-14-11(9)15;1-11(2,3)14-7-5-8-9(12)4-6-13-10(8)14;1-11(2,3)14-6-5-8-9(14)12-7-13-10(8)15-4;1-11(2,3)14-7-5-8-9(12)4-6-13-10(8)14;/h5-7H,1-4H3;5-8H,1-4H3,(H,13,14);4-7H,1-3H3;5-7H,1-4H3;4-7H,1-3H3,(H2,12,13);1H4.

What are the key properties of 3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane?

3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane has a molecular weight of 1089.72 g/mol, XLogP of 15.34, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-tert-butyl-4-methylpyrrolo[2,3-b]pyridine;1-tert-butyl-4-chloropyrrolo[2,3-b]pyridine;7-tert-butyl-4-methoxypyrrolo[2,3-d]pyrimidine;1-tert-butyl-N-methylpyrrolo[2,3-b]pyridin-4-amine;1-tert-butylpyrrolo[2,3-b]pyridin-4-amine;methane is sourced from PubChem (CID 164954203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).