tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C24H22F4N6O4 — CID 139338130

IUPACtert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C#N)nc3c(=O)n(-c4c(O)cccc4F)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C24H22F4N6O4/c1-23(2,3)38-22(37)33-9-7-32(8-10-33)20-13-11-16(24(26,27)28)34(19-14(25)5-4-6-15(19)35)21(36)18(13)30-17(12-29)31-20/h4-6,11,35H,7-10H2,1-3H3
InChIKeyIYNPFFGPRGRGMX-UHFFFAOYSA-N
MW534.47 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139338130) has the molecular formula C24H22F4N6O4 and a molecular weight of 534.47 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID139338130
Molecular FormulaC24H22F4N6O4
Molecular Weight534.47 g/mol
Exact Mass534.16
IUPAC Nametert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C#N)nc3c(=O)n(-c4c(O)cccc4F)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C24H22F4N6O4/c1-23(2,3)38-22(37)33-9-7-32(8-10-33)20-13-11-16(24(26,27)28)34(19-14(25)5-4-6-15(19)35)21(36)18(13)30-17(12-29)31-20/h4-6,11,35H,7-10H2,1-3H3
InChIKeyIYNPFFGPRGRGMX-UHFFFAOYSA-N
XLogP3.57
TPSA124.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperidin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide;7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide
CID 163944937
7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidine-2-carbonitrile
CID 158127926
7-(2-fluoro-6-hydroxyphenyl)-2-methoxy-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
CID 139338027
7-(2-fluoro-6-hydroxyphenyl)-8-oxo-4-piperazin-1-yl-6-(trifluoromethyl)pyrido[3,4-d]pyrimidine-2-carboxamide
CID 139338131
[3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate
CID 166867262
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 178152551
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050
7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-morpholin-4-yl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
CID 159339570
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenyl]piperazine-1-carboxylate
CID 169340190
tert-butyl 4-(2-fluoro-6-formylphenyl)piperazine-1-carboxylate
CID 11601990

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139338130) is tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(C#N)nc3c(=O)n(-c4c(O)cccc4F)c(C(F)(F)F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is IYNPFFGPRGRGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O4/c1-23(2,3)38-22(37)33-9-7-32(8-10-33)20-13-11-16(24(26,27)28)34(19-14(25)5-4-6-15(19)35)21(36)18(13)30-17(12-29)31-20/h4-6,11,35H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 534.47 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-7-(2-fluoro-6-hydroxyphenyl)-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139338130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).