6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C113H108Cl3F9N24O12 — CID 160568364

About 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 160568364) has the molecular formula C113H108Cl3F9N24O12 and a molecular weight of 2271.60 g/mol. Its IUPAC name is 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 160568364
• Molecular Formula: C113H108Cl3F9N24O12
• Molecular Weight: 2271.60 g/mol
• Exact Mass: 2268.75
• IUPAC Name: 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(OC)c(F)cc4F)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(CC(F)(F)F)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.COC(=O)N1CCN(c2nc(=O)n(-c3cccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H29ClFN7O3.C31H31F3N6O3.C28H28ClFN6O3.C23H20ClF4N5O3/c1-3-23(42)38-11-12-39(16(2)14-38)29-19-13-20(32)27(24-21(33)5-4-6-22(24)41)36-30(19)40(31(43)37-29)28-25(17-7-8-17)34-15-35-26(28)18-9-10-18;1-7-25(41)38-10-11-39(18(5)15-38)29-20-12-23(34)27(19-13-24(43-6)22(33)14-21(19)32)36-30(20)40(31(42)37-29)28-17(4)8-9-35-26(28)16(2)3;1-16(2)23-22(10-7-11-31-23)36-26-19(14-20(29)24(32-26)18-8-5-6-9-21(18)30)25(33-27(36)37)35-13-12-34(15-17(35)3)28(38)39-4;1-3-17(35)31-7-8-32(12(2)10-31)21-13-9-14(24)19(18-15(25)5-4-6-16(18)34)29-20(13)33(22(36)30-21)11-23(26,27)28/h3-6,13,15-18,41H,1,7-12,14H2,2H3;7-9,12-14,16,18H,1,10-11,15H2,2-6H3;5-11,14,16-17H,12-13,15H2,1-4H3;3-6,9,12,34H,1,7-8,10-11H2,2H3/t16-;18-;17-;12-/m0000/s1
• InChIKey: RAFKZJJEQUGVNX-NCGIMXMNSA-N
• XLogP: 18.41
• TPSA: 395.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2271.60
LogP ≤ 5	18.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 160568364) is 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cc(OC)c(F)cc4F)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(CC(F)(F)F)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.COC(=O)N1CCN(c2nc(=O)n(-c3cccnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is RAFKZJJEQUGVNX-NCGIMXMNSA-N. The full InChI is InChI=1S/C31H29ClFN7O3.C31H31F3N6O3.C28H28ClFN6O3.C23H20ClF4N5O3/c1-3-23(42)38-11-12-39(16(2)14-38)29-19-13-20(32)27(24-21(33)5-4-6-22(24)41)36-30(19)40(31(43)37-29)28-25(17-7-8-17)34-15-35-26(28)18-9-10-18;1-7-25(41)38-10-11-39(18(5)15-38)29-20-12-23(34)27(19-13-24(43-6)22(33)14-21(19)32)36-30(20)40(31(42)37-29)28-17(4)8-9-35-26(28)16(2)3;1-16(2)23-22(10-7-11-31-23)36-26-19(14-20(29)24(32-26)18-8-5-6-9-21(18)30)25(33-27(36)37)35-13-12-34(15-17(35)3)28(38)39-4;1-3-17(35)31-7-8-32(12(2)10-31)21-13-9-14(24)19(18-15(25)5-4-6-16(18)34)29-20(13)33(22(36)30-21)11-23(26,27)28/h3-6,13,15-18,41H,1,7-12,14H2,2H3;7-9,12-14,16,18H,1,10-11,15H2,2-6H3;5-11,14,16-17H,12-13,15H2,1-4H3;3-6,9,12,34H,1,7-8,10-11H2,2H3/t16-;18-;17-;12-/m0000/s1.

What are the key properties of 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 2271.60 g/mol, XLogP of 18.41, 20 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-one;7-(2,4-difluoro-5-methoxyphenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;methyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2-oxo-1-(2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 160568364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).