6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C64H70Br2N18O9S — CID 158031496

About 6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 158031496) has the molecular formula C64H70Br2N18O9S and a molecular weight of 1427.26 g/mol. Its IUPAC name is 6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

• Compound Name: 6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• PubChem CID: 158031496
• Molecular Formula: C64H70Br2N18O9S
• Molecular Weight: 1427.26 g/mol
• Exact Mass: 1424.37
• IUPAC Name: 6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C(=O)OC)CC5)CC4)cc3)nc2n1-c1cccc(C(=O)N(C)C)n1.C=CCn1c(=O)c2cnc(SC)nc2n1-c1cccc(C(=O)N(C)C)n1.CN(C)C(=O)c1cccc(Br)n1.O=C(O)c1cccc(Br)n1
• InChI: InChI=1S/C33H39N9O4.C17H18N6O2S.C8H9BrN2O.C6H4BrNO2/c1-5-17-41-29(43)25-22-34-31(37-28(25)42(41)27-8-6-7-26(36-27)30(44)38(2)3)35-23-9-11-24(12-10-23)39-18-13-33(14-19-39)15-20-40(21-16-33)32(45)46-4;1-5-9-22-15(24)11-10-18-17(26-4)20-14(11)23(22)13-8-6-7-12(19-13)16(25)21(2)3;1-11(2)8(12)6-4-3-5-7(9)10-6;7-5-3-1-2-4(8-5)6(9)10/h5-12,22H,1,13-21H2,2-4H3,(H,34,35,37);5-8,10H,1,9H2,2-4H3;3-5H,1-2H3;1-3H,(H,9,10)
• InChIKey: FHFQILNRBSEQHM-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 300.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.26
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The IUPAC name of 6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 158031496) is 6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

What is the SMILES notation for 6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The canonical SMILES for 6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C(=O)OC)CC5)CC4)cc3)nc2n1-c1cccc(C(=O)N(C)C)n1.C=CCn1c(=O)c2cnc(SC)nc2n1-c1cccc(C(=O)N(C)C)n1.CN(C)C(=O)c1cccc(Br)n1.O=C(O)c1cccc(Br)n1.

What is the InChIKey of 6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The InChIKey is FHFQILNRBSEQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O4.C17H18N6O2S.C8H9BrN2O.C6H4BrNO2/c1-5-17-41-29(43)25-22-34-31(37-28(25)42(41)27-8-6-7-26(36-27)30(44)38(2)3)35-23-9-11-24(12-10-23)39-18-13-33(14-19-39)15-20-40(21-16-33)32(45)46-4;1-5-9-22-15(24)11-10-18-17(26-4)20-14(11)23(22)13-8-6-7-12(19-13)16(25)21(2)3;1-11(2)8(12)6-4-3-5-7(9)10-6;7-5-3-1-2-4(8-5)6(9)10/h5-12,22H,1,13-21H2,2-4H3,(H,34,35,37);5-8,10H,1,9H2,2-4H3;3-5H,1-2H3;1-3H,(H,9,10).

What are the key properties of 6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 1427.26 g/mol, XLogP of 8.73, 14 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N,N-dimethylpyridine-2-carboxamide;6-bromopyridine-2-carboxylic acid;N,N-dimethyl-6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)pyridine-2-carboxamide;methyl 9-[4-[[1-[6-(dimethylcarbamoyl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 158031496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).