2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C126H114F7N33O5S — CID 162068784

About 2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 162068784) has the molecular formula C126H114F7N33O5S and a molecular weight of 2335.58 g/mol. Its IUPAC name is 2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 162068784
• Molecular Formula: C126H114F7N33O5S
• Molecular Weight: 2335.58 g/mol
• Exact Mass: 2333.93
• IUPAC Name: 2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C[C@@H]1CC(c2ccc(Nc3ncc4cc(-c5nccn5-c5cnccn5)c(=O)n(CC(F)(F)F)c4n3)cc2F)C[C@H](C)N1.Cn1cccc1-c1ccc(-c2cc3cnc(Nc4ccc(C5=CCNCC5)cc4)nc3n(CC3CCOCC3)c2=O)nc1.O=c1c(-c2ccc(-c3ccnnc3)cc2)cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1nccs1.O=c1c(-c2ccccc2-c2cncnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1C1=NC=CC1
• InChI: InChI=1S/C34H35N7O2.C32H26F3N9O.C31H26N8OS.C29H27F4N9O/c1-40-16-2-3-31(40)26-6-9-30(36-20-26)29-19-27-21-37-34(38-28-7-4-24(5-8-28)25-10-14-35-15-11-25)39-32(27)41(33(29)42)22-23-12-17-43-18-13-23;33-32(34,35)26-15-22(7-8-27(26)43-12-10-36-11-13-43)41-31-40-18-20-14-25(30(45)44(29(20)42-31)28-6-3-9-39-28)24-5-2-1-4-23(24)21-16-37-19-38-17-21;40-30-27(22-3-1-20(2-4-22)24-10-12-35-36-18-24)15-25-17-34-31(38-29(25)39(30)19-28-33-13-14-41-28)37-26-7-5-21(6-8-26)23-9-11-32-16-23;1-16-9-18(10-17(2)38-16)21-4-3-20(12-23(21)30)39-28-37-13-19-11-22(27(43)42(25(19)40-28)15-29(31,32)33)26-36-7-8-41(26)24-14-34-5-6-35-24/h2-10,16,19-21,23,35H,11-15,17-18,22H2,1H3,(H,37,38,39);1-5,7-9,14-19,36H,6,10-13H2,(H,40,41,42);1-8,10,12-15,17-18,23,32H,9,11,16,19H2,(H,34,37,38);3-8,11-14,16-18,38H,9-10,15H2,1-2H3,(H,37,39,40)/t;;;16-,17+,18?
• InChIKey: ZAUMUZFIBSPUAA-KCOCKXPQSA-N
• XLogP: 21.02
• TPSA: 438.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 25
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2335.58
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 162068784) is 2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is C[C@@H]1CC(c2ccc(Nc3ncc4cc(-c5nccn5-c5cnccn5)c(=O)n(CC(F)(F)F)c4n3)cc2F)C[C@H](C)N1.Cn1cccc1-c1ccc(-c2cc3cnc(Nc4ccc(C5=CCNCC5)cc4)nc3n(CC3CCOCC3)c2=O)nc1.O=c1c(-c2ccc(-c3ccnnc3)cc2)cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1nccs1.O=c1c(-c2ccccc2-c2cncnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1C1=NC=CC1.

What is the InChIKey of 2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ZAUMUZFIBSPUAA-KCOCKXPQSA-N. The full InChI is InChI=1S/C34H35N7O2.C32H26F3N9O.C31H26N8OS.C29H27F4N9O/c1-40-16-2-3-31(40)26-6-9-30(36-20-26)29-19-27-21-37-34(38-28-7-4-24(5-8-28)25-10-14-35-15-11-25)39-32(27)41(33(29)42)22-23-12-17-43-18-13-23;33-32(34,35)26-15-22(7-8-27(26)43-12-10-36-11-13-43)41-31-40-18-20-14-25(30(45)44(29(20)42-31)28-6-3-9-39-28)24-5-2-1-4-23(24)21-16-37-19-38-17-21;40-30-27(22-3-1-20(2-4-22)24-10-12-35-36-18-24)15-25-17-34-31(38-29(25)39(30)19-28-33-13-14-41-28)37-26-7-5-21(6-8-26)23-9-11-32-16-23;1-16-9-18(10-17(2)38-16)21-4-3-20(12-23(21)30)39-28-37-13-19-11-22(27(43)42(25(19)40-28)15-29(31,32)33)26-36-7-8-41(26)24-14-34-5-6-35-24/h2-10,16,19-21,23,35H,11-15,17-18,22H2,1H3,(H,37,38,39);1-5,7-9,14-19,36H,6,10-13H2,(H,40,41,42);1-8,10,12-15,17-18,23,32H,9,11,16,19H2,(H,34,37,38);3-8,11-14,16-18,38H,9-10,15H2,1-2H3,(H,37,39,40)/t;;;16-,17+,18?.

What are the key properties of 2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2335.58 g/mol, XLogP of 21.02, 25 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R,6S)-2,6-dimethylpiperidin-4-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;6-[5-(1-methylpyrrol-2-yl)-2-pyridinyl]-8-(oxan-4-ylmethyl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(3H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162068784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).