6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C85H93Cl3F4N16O7 — CID 157163939

About 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 157163939) has the molecular formula C85H93Cl3F4N16O7 and a molecular weight of 1633.13 g/mol. Its IUPAC name is 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157163939
• Molecular Formula: C85H93Cl3F4N16O7
• Molecular Weight: 1633.13 g/mol
• Exact Mass: 1630.64
• IUPAC Name: 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4OC(F)F)c(Cl)cc23)CC1C.C=CC(=O)N1CCN(C2=NC(=C)N(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@@H]1CO
• InChI: InChI=1S/C32H33ClF2N6O3.C27H31ClFN5O.C26H29ClFN5O3/c1-7-25(42)39-15-20(6)40(16-19(39)5)29-22-14-23(33)27(21-10-8-9-11-24(21)44-31(34)35)37-30(22)41(32(43)38-29)28-18(4)12-13-36-26(28)17(2)3;1-7-23(35)32-12-13-33(17(2)15-32)25-20-14-21(28)24(19-10-8-9-11-22(19)29)31-26(20)34(18(3)30-25)16-27(4,5)6;1-5-21(35)32-11-10-31(13-16(32)14-34)23-18-12-19(27)22(17-8-6-7-9-20(17)28)29-24(18)33(25(36)30-23)15-26(2,3)4/h7-14,17,19-20,31H,1,15-16H2,2-6H3;7-11,14,17H,1,3,12-13,15-16H2,2,4-6H3;5-9,12,16,34H,1,10-11,13-15H2,2-4H3/t;17-;16-/m.01/s1
• InChIKey: AMRQVFLDKGRSAV-CMYBAPBISA-N
• XLogP: 14.98
• TPSA: 237.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.13
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 157163939) is 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4OC(F)F)c(Cl)cc23)CC1C.C=CC(=O)N1CCN(C2=NC(=C)N(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@@H]1CO.

What is the InChIKey of 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is AMRQVFLDKGRSAV-CMYBAPBISA-N. The full InChI is InChI=1S/C32H33ClF2N6O3.C27H31ClFN5O.C26H29ClFN5O3/c1-7-25(42)39-15-20(6)40(16-19(39)5)29-22-14-23(33)27(21-10-8-9-11-24(21)44-31(34)35)37-30(22)41(32(43)38-29)28-18(4)12-13-36-26(28)17(2)3;1-7-23(35)32-12-13-33(17(2)15-32)25-20-14-21(28)24(19-10-8-9-11-22(19)29)31-26(20)34(18(3)30-25)16-27(4,5)6;1-5-21(35)32-11-10-31(13-16(32)14-34)23-18-12-19(27)22(17-8-6-7-9-20(17)28)29-24(18)33(25(36)30-23)15-26(2,3)4/h7-14,17,19-20,31H,1,15-16H2,2-6H3;7-11,14,17H,1,3,12-13,15-16H2,2,4-6H3;5-9,12,16,34H,1,10-11,13-15H2,2-4H3/t;17-;16-/m.01/s1.

What are the key properties of 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 1633.13 g/mol, XLogP of 14.98, 15 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-4-[(3R)-3-(hydroxymethyl)-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[(3S)-4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-methylidenepyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157163939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).