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

C66H57F12N17O11 — CID 163944937

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;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

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 (PubChem CID 163944937) has the molecular formula C66H57F12N17O11 and a molecular weight of 1492.27 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;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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163944937
• Molecular Formula: C66H57F12N17O11
• Molecular Weight: 1492.27 g/mol
• Exact Mass: 1491.42
• IUPAC Name: 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
• SMILES: C=CC(=O)N1CCN(c2nc(C(N)=O)nc3c(=O)n(-c4c(O)cccc4F)c(C(F)(F)F)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(C#N)nc3c(=O)n(-c4c(O)cccc4F)c(C(F)(F)F)cc23)CC1.NC(=O)c1nc(N2CCCCC2)c2cc(C(F)(F)F)n(-c3c(O)cccc3F)c(=O)c2n1
• InChI: InChI=1S/C24H22F4N6O4.C22H18F4N6O4.C20H17F4N5O3/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;1-2-15(34)30-6-8-31(9-7-30)20-11-10-14(22(24,25)26)32(17-12(23)4-3-5-13(17)33)21(36)16(11)28-19(29-20)18(27)35;21-11-5-4-6-12(30)15(11)29-13(20(22,23)24)9-10-14(19(29)32)26-17(16(25)31)27-18(10)28-7-2-1-3-8-28/h4-6,11,35H,7-10H2,1-3H3;2-5,10,33H,1,6-9H2,(H2,27,35);4-6,9,30H,1-3,7-8H2,(H2,25,31)
• InChIKey: RUGRNFHYJQNXPA-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 373.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.27
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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;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?

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;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) 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;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.

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;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?

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;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 is C=CC(=O)N1CCN(c2nc(C(N)=O)nc3c(=O)n(-c4c(O)cccc4F)c(C(F)(F)F)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(C#N)nc3c(=O)n(-c4c(O)cccc4F)c(C(F)(F)F)cc23)CC1.NC(=O)c1nc(N2CCCCC2)c2cc(C(F)(F)F)n(-c3c(O)cccc3F)c(=O)c2n1.

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;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?

The InChIKey is RUGRNFHYJQNXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O4.C22H18F4N6O4.C20H17F4N5O3/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;1-2-15(34)30-6-8-31(9-7-30)20-11-10-14(22(24,25)26)32(17-12(23)4-3-5-13(17)33)21(36)16(11)28-19(29-20)18(27)35;21-11-5-4-6-12(30)15(11)29-13(20(22,23)24)9-10-14(19(29)32)26-17(16(25)31)27-18(10)28-7-2-1-3-8-28/h4-6,11,35H,7-10H2,1-3H3;2-5,10,33H,1,6-9H2,(H2,27,35);4-6,9,30H,1-3,7-8H2,(H2,25,31).

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;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?

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 has a molecular weight of 1492.27 g/mol, XLogP of 7.88, 9 rotatable bonds, 5 hydrogen bond donors, and 24 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;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 is sourced from PubChem (CID 163944937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).