7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C94H87Cl3F6N22O8 — CID 163839734

About 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 163839734) has the molecular formula C94H87Cl3F6N22O8 and a molecular weight of 1873.22 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 163839734
• Molecular Formula: C94H87Cl3F6N22O8
• Molecular Weight: 1873.22 g/mol
• Exact Mass: 1870.60
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(N)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=C(F)C(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=C(F)C(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H30ClF2N7O3.C31H29ClF2N8O2.C31H28ClF2N7O3/c1-15-13-41(31(44)17(3)34)16(2)12-40(15)29-20-11-21(33)27(24-22(35)5-4-6-23(24)43)38-30(20)42(32(45)39-29)28-25(18-7-8-18)36-14-37-26(28)19-9-10-19;1-15-13-40(30(43)16(2)33)10-11-41(15)28-19-12-20(32)26(23-21(34)4-3-5-22(23)35)38-29(19)42(31(44)39-28)27-24(17-6-7-17)36-14-37-25(27)18-8-9-18;1-15-13-39(30(43)16(2)33)10-11-40(15)28-19-12-20(32)26(23-21(34)4-3-5-22(23)42)37-29(19)41(31(44)38-28)27-24(17-6-7-17)35-14-36-25(27)18-8-9-18/h4-6,11,14-16,18-19,43H,3,7-10,12-13H2,1-2H3;3-5,12,14-15,17-18H,2,6-11,13,35H2,1H3;3-5,12,14-15,17-18,42H,2,6-11,13H2,1H3/t15-,16+;2*15-/m000/s1
• InChIKey: OKWVUYSAJLZNRP-TXFRISERSA-N
• XLogP: 15.30
• TPSA: 357.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1873.22
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 163839734) is 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=C(F)C(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(N)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=C(F)C(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=C(F)C(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C4CC4)ncnc3C3CC3)c3nc(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is OKWVUYSAJLZNRP-TXFRISERSA-N. The full InChI is InChI=1S/C32H30ClF2N7O3.C31H29ClF2N8O2.C31H28ClF2N7O3/c1-15-13-41(31(44)17(3)34)16(2)12-40(15)29-20-11-21(33)27(24-22(35)5-4-6-23(24)43)38-30(20)42(32(45)39-29)28-25(18-7-8-18)36-14-37-26(28)19-9-10-19;1-15-13-40(30(43)16(2)33)10-11-41(15)28-19-12-20(32)26(23-21(34)4-3-5-22(23)35)38-29(19)42(31(44)39-28)27-24(17-6-7-17)36-14-37-25(27)18-8-9-18;1-15-13-39(30(43)16(2)33)10-11-40(15)28-19-12-20(32)26(23-21(34)4-3-5-22(23)42)37-29(19)41(31(44)38-28)27-24(17-6-7-17)35-14-36-25(27)18-8-9-18/h4-6,11,14-16,18-19,43H,3,7-10,12-13H2,1-2H3;3-5,12,14-15,17-18H,2,6-11,13,35H2,1H3;3-5,12,14-15,17-18,42H,2,6-11,13H2,1H3/t15-,16+;2*15-/m000/s1.

What are the key properties of 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1873.22 g/mol, XLogP of 15.30, 18 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S,5R)-4-(2-fluoroprop-2-enoyl)-2,5-dimethylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 163839734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).