2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C62H69Br2F4N15O5S — CID 159364269

IUPAC2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1ccc(F)c(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(SC)nc2n1-c1ccc(F)c(C(C)(C)O)n1.CC(C)(O)c1nc(Br)ccc1F.Fc1ccc(Br)nc1
InChIInChI=1S/C32H39FN8O2.C17H18FN5O2S.C8H9BrFNO.C5H3BrFN/c1-5-16-40-29(42)24-21-34-30(37-28(24)41(40)26-11-10-25(33)27(36-26)31(2,3)43)35-22-6-8-23(9-7-22)39-19-14-32(15-20-39)12-17-38(4)18-13-32;1-5-8-22-15(24)10-9-19-16(26-4)21-14(10)23(22)12-7-6-11(18)13(20-12)17(2,3)25;1-8(2,12)7-5(10)3-4-6(9)11-7;6-5-2-1-4(7)3-8-5/h5-11,21,43H,1,12-20H2,2-4H3,(H,34,35,37);5-7,9,25H,1,8H2,2-4H3;3-4,12H,1-2H3;1-3H
InChIKeyLIXSJFPCTGVLKU-UHFFFAOYSA-N
MW1372.20 g/mol
LogP11.03
Rot. Bonds13

About 2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 159364269) has the molecular formula C62H69Br2F4N15O5S and a molecular weight of 1372.20 g/mol. Its IUPAC name is 2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID159364269
Molecular FormulaC62H69Br2F4N15O5S
Molecular Weight1372.20 g/mol
Exact Mass1369.36
IUPAC Name2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1ccc(F)c(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(SC)nc2n1-c1ccc(F)c(C(C)(C)O)n1.CC(C)(O)c1nc(Br)ccc1F.Fc1ccc(Br)nc1
InChIInChI=1S/C32H39FN8O2.C17H18FN5O2S.C8H9BrFNO.C5H3BrFN/c1-5-16-40-29(42)24-21-34-30(37-28(24)41(40)26-11-10-25(33)27(36-26)31(2,3)43)35-22-6-8-23(9-7-22)39-19-14-32(15-20-39)12-17-38(4)18-13-32;1-5-8-22-15(24)10-9-19-16(26-4)21-14(10)23(22)12-7-6-11(18)13(20-12)17(2,3)25;1-8(2,12)7-5(10)3-4-6(9)11-7;6-5-2-1-4(7)3-8-5/h5-11,21,43H,1,12-20H2,2-4H3,(H,34,35,37);5-7,9,25H,1,8H2,2-4H3;3-4,12H,1-2H3;1-3H
InChIKeyLIXSJFPCTGVLKU-UHFFFAOYSA-N
XLogP11.03
TPSA236.18 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.20
LogP ≤ 511.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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'}

Analyze 2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Related Compounds

1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177283984
1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 155451492
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
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;sulfuric acid
CID 25064695
1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclobutane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177284092
1-(7-hydroxyspiro[5,7-dihydrocyclopenta[b]pyridine-6,1'-cyclopentane]-2-yl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 177283758
6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899235
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;methane;N-phosphorosomethanamine
CID 159854023
tert-butyl 9-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 165382382
1-[6-(2-fluoropyrimidin-5-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 170282477
2-ethyl-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;2-ethyl-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-3-one;6-methylsulfanyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-3-one
CID 158232193
1-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 129091290

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 159364269) is 2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC5(CCN(C)CC5)CC4)cc3)nc2n1-c1ccc(F)c(C(C)(C)O)n1.C=CCn1c(=O)c2cnc(SC)nc2n1-c1ccc(F)c(C(C)(C)O)n1.CC(C)(O)c1nc(Br)ccc1F.Fc1ccc(Br)nc1.
What is the InChIKey of 2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is LIXSJFPCTGVLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8O2.C17H18FN5O2S.C8H9BrFNO.C5H3BrFN/c1-5-16-40-29(42)24-21-34-30(37-28(24)41(40)26-11-10-25(33)27(36-26)31(2,3)43)35-22-6-8-23(9-7-22)39-19-14-32(15-20-39)12-17-38(4)18-13-32;1-5-8-22-15(24)10-9-19-16(26-4)21-14(10)23(22)12-7-6-11(18)13(20-12)17(2,3)25;1-8(2,12)7-5(10)3-4-6(9)11-7;6-5-2-1-4(7)3-8-5/h5-11,21,43H,1,12-20H2,2-4H3,(H,34,35,37);5-7,9,25H,1,8H2,2-4H3;3-4,12H,1-2H3;1-3H.
What are the key properties of 2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 1372.20 g/mol, XLogP of 11.03, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoropyridine;2-(6-bromo-3-fluoro-2-pyridinyl)propan-2-ol;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;1-[5-fluoro-6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methylsulfanyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 159364269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).