5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine

C40H59Br2N9O7 — CID 159523368

IUPAC5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
SMILESBrc1cnc2[nH]ncc2c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1ncc2cc(Br)cnc21.CCN(CC)CC.CN(C)c1ccncc1
InChIInChI=1S/C11H12BrN3O2.C10H18O5.C7H10N2.C6H4BrN3.C6H15N/c1-11(2,3)17-10(16)15-9-7(5-14-15)4-8(12)6-13-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2)7-3-5-8-6-4-7;7-5-1-4-2-9-10-6(4)8-3-5;1-4-7(5-2)6-3/h4-6H,1-3H3;1-6H3;3-6H,1-2H3;1-3H,(H,8,9,10);4-6H2,1-3H3
InChIKeyMCBXNBIYEKLCJD-UHFFFAOYSA-N
MW937.78 g/mol
LogP10.07
Rot. Bonds4

About 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine

5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine (PubChem CID 159523368) has the molecular formula C40H59Br2N9O7 and a molecular weight of 937.78 g/mol. Its IUPAC name is 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine.

Molecular Properties

Compound Name5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
PubChem CID159523368
Molecular FormulaC40H59Br2N9O7
Molecular Weight937.78 g/mol
Exact Mass935.29
IUPAC Name5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine
SMILESBrc1cnc2[nH]ncc2c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1ncc2cc(Br)cnc21.CCN(CC)CC.CN(C)c1ccncc1
InChIInChI=1S/C11H12BrN3O2.C10H18O5.C7H10N2.C6H4BrN3.C6H15N/c1-11(2,3)17-10(16)15-9-7(5-14-15)4-8(12)6-13-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2)7-3-5-8-6-4-7;7-5-1-4-2-9-10-6(4)8-3-5;1-4-7(5-2)6-3/h4-6H,1-3H3;1-6H3;3-6H,1-2H3;1-3H,(H,8,9,10);4-6H2,1-3H3
InChIKeyMCBXNBIYEKLCJD-UHFFFAOYSA-N
XLogP10.07
TPSA179.78 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.78
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine?
The IUPAC name of 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine (CID 159523368) is 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine.
What is the SMILES notation for 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine?
The canonical SMILES for 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine is Brc1cnc2[nH]ncc2c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1ncc2cc(Br)cnc21.CCN(CC)CC.CN(C)c1ccncc1.
What is the InChIKey of 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine?
The InChIKey is MCBXNBIYEKLCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2.C10H18O5.C7H10N2.C6H4BrN3.C6H15N/c1-11(2,3)17-10(16)15-9-7(5-14-15)4-8(12)6-13-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2)7-3-5-8-6-4-7;7-5-1-4-2-9-10-6(4)8-3-5;1-4-7(5-2)6-3/h4-6H,1-3H3;1-6H3;3-6H,1-2H3;1-3H,(H,8,9,10);4-6H2,1-3H3.
What are the key properties of 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine?
5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine has a molecular weight of 937.78 g/mol, XLogP of 10.07, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine is sourced from PubChem (CID 159523368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).