7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C100H100ClF11N24O7 — CID 157448854

About 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-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-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 157448854) has the molecular formula C100H100ClF11N24O7 and a molecular weight of 1994.49 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-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-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 157448854
• Molecular Formula: C100H100ClF11N24O7
• Molecular Weight: 1994.49 g/mol
• Exact Mass: 1992.77
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)cc(C(F)(F)F)nc3C(C)C)c3nc(-c4c(N)cccc4F)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)nc(OC(F)F)nc3C3CC3)c3nc(-c4c(N)cccc4F)c(F)cc23)[C@@H](C)C1.C[C@H]1CN(C(=O)/C=C/CN2CC(F)C2)CCN1c1nc(=O)n(-c2c(C3CC3)ncnc2C2CC2)c2nc(-c3c(N)cccc3F)c(Cl)cc12
• InChI: InChI=1S/C35H36ClF2N9O2.C33H34F5N7O2.C32H30F4N8O3/c1-19-15-45(27(48)6-3-11-44-16-22(37)17-44)12-13-46(19)33-23-14-24(36)31(28-25(38)4-2-5-26(28)39)42-34(23)47(35(49)43-33)32-29(20-7-8-20)40-18-41-30(32)21-9-10-21;1-7-25(46)43-11-12-44(18(6)15-43)30-20-13-22(35)28(26-21(34)9-8-10-23(26)39)41-31(20)45(32(47)42-30)29-19(16(2)3)14-24(33(36,37)38)40-27(29)17(4)5;1-3-22(45)42-11-12-43(15(2)14-42)28-18-13-20(34)26(23-19(33)5-4-6-21(23)37)38-29(18)44(32(46)41-28)27-24(16-7-8-16)39-31(47-30(35)36)40-25(27)17-9-10-17/h2-6,14,18-22H,7-13,15-17,39H2,1H3;7-10,13-14,16-18H,1,11-12,15,39H2,2-6H3;3-6,13,15-17,30H,1,7-12,14,37H2,2H3/b6-3+;;/t19-;18-;15-/m000/s1
• InChIKey: BSOANQWVQQKWJI-MNRMCIAMSA-N
• XLogP: 15.48
• TPSA: 368.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1994.49
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

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-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-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-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 157448854) is 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-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-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-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-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)cc(C(F)(F)F)nc3C(C)C)c3nc(-c4c(N)cccc4F)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CC4)nc(OC(F)F)nc3C3CC3)c3nc(-c4c(N)cccc4F)c(F)cc23)[C@@H](C)C1.C[C@H]1CN(C(=O)/C=C/CN2CC(F)C2)CCN1c1nc(=O)n(-c2c(C3CC3)ncnc2C2CC2)c2nc(-c3c(N)cccc3F)c(Cl)cc12.

What is the InChIKey of 7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S)-4-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is BSOANQWVQQKWJI-MNRMCIAMSA-N. The full InChI is InChI=1S/C35H36ClF2N9O2.C33H34F5N7O2.C32H30F4N8O3/c1-19-15-45(27(48)6-3-11-44-16-22(37)17-44)12-13-46(19)33-23-14-24(36)31(28-25(38)4-2-5-26(28)39)42-34(23)47(35(49)43-33)32-29(20-7-8-20)40-18-41-30(32)21-9-10-21;1-7-25(46)43-11-12-44(18(6)15-43)30-20-13-22(35)28(26-21(34)9-8-10-23(26)39)41-31(20)45(32(47)42-30)29-19(16(2)3)14-24(33(36,37)38)40-27(29)17(4)5;1-3-22(45)42-11-12-43(15(2)14-42)28-18-13-20(34)26(23-19(33)5-4-6-21(23)37)38-29(18)44(32(46)41-28)27-24(16-7-8-16)39-31(47-30(35)36)40-25(27)17-9-10-17/h2-6,14,18-22H,7-13,15-17,39H2,1H3;7-10,13-14,16-18H,1,11-12,15,39H2,2-6H3;3-6,13,15-17,30H,1,7-12,14,37H2,2H3/b6-3+;;/t19-;18-;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-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-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-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1994.49 g/mol, XLogP of 15.48, 22 rotatable bonds, 3 hydrogen bond donors, and 28 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-[(E)-4-(3-fluoroazetidin-1-yl)but-2-enoyl]-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[4,6-dicyclopropyl-2-(difluoromethoxy)pyrimidin-5-yl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-amino-6-fluorophenyl)-1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 157448854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).