tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate

C35H36F2N8O4S — CID 176630604

IUPACtert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc(F)c2nc2c1cnn2C(=O)OC(C)(C)C
InChIInChI=1S/C35H36F2N8O4S/c1-34(2,3)48-32(46)44-14-12-43(13-15-44)22-16-23-28(25(37)17-22)40-30-24(19-39-45(30)33(47)49-35(4,5)6)29(23)42(7)31-41-27(26(18-38)50-31)20-8-10-21(36)11-9-20/h8-11,16-17,19H,12-15H2,1-7H3
InChIKeyCQVVFKZWHQOCJC-UHFFFAOYSA-N
MW702.79 g/mol
LogP7.47
Rot. Bonds4

About tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate

tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate (PubChem CID 176630604) has the molecular formula C35H36F2N8O4S and a molecular weight of 702.79 g/mol. Its IUPAC name is tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate
PubChem CID176630604
Molecular FormulaC35H36F2N8O4S
Molecular Weight702.79 g/mol
Exact Mass702.25
IUPAC Nametert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate
SMILESCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc(F)c2nc2c1cnn2C(=O)OC(C)(C)C
InChIInChI=1S/C35H36F2N8O4S/c1-34(2,3)48-32(46)44-14-12-43(13-15-44)22-16-23-28(25(37)17-22)40-30-24(19-39-45(30)33(47)49-35(4,5)6)29(23)42(7)31-41-27(26(18-38)50-31)20-8-10-21(36)11-9-20/h8-11,16-17,19H,12-15H2,1-7H3
InChIKeyCQVVFKZWHQOCJC-UHFFFAOYSA-N
XLogP7.47
TPSA129.71 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.79
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 155316805
tert-butyl 6-[9-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-5-fluoro-3-oxo-1,2-dihydrocyclopenta[b]quinolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 176630578
tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylfuro[2,3-c]pyridin-5-yl]piperazine-1-carboxylate
CID 155316784
2-[[5-fluoro-3-hydroxy-7-[4-(2-methoxy-2-methylpropanoyl)piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170182263
tert-butyl 4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[4,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 155327952
2-[[5-fluoro-7-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170181717
2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2,3-dihydro-1H-pyrrolo[3,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170181733
2-[[5-fluoro-7-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-[1,3]oxazolo[5,4-b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 170181772
2-[[5-fluoro-3-hydroxy-7-[4-[1-(3-hydroxyazetidin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]-2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 176630781
tert-butyl 6-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-5-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 152708592
2-[[2-cyclopropyl-8-fluoro-6-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]quinolin-4-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 162352769
4-[3-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-ethylpyrazolo[3,4-b]pyridin-5-yl]piperazine-1-carboxylic acid
CID 175044155

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate (CID 176630604) is tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc(F)c2nc2c1cnn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate?
The InChIKey is CQVVFKZWHQOCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N8O4S/c1-34(2,3)48-32(46)44-14-12-43(13-15-44)22-16-23-28(25(37)17-22)40-30-24(19-39-45(30)33(47)49-35(4,5)6)29(23)42(7)31-41-27(26(18-38)50-31)20-8-10-21(36)11-9-20/h8-11,16-17,19H,12-15H2,1-7H3.
What are the key properties of tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate?
tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate has a molecular weight of 702.79 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-8-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[3,4-b]quinoline-1-carboxylate is sourced from PubChem (CID 176630604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).