6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one

C₁₀₁H₁₁₄Cl₃F₄N₂₁O₆ — CID 158838847

About 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 158838847) has the molecular formula C₁₀₁H₁₁₄Cl₃F₄N₂₁O₆ and a molecular weight of 1900.51 g/mol. Its IUPAC name is 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 158838847
• Molecular Formula: C₁₀₁H₁₁₄Cl₃F₄N₂₁O₆
• Molecular Weight: 1900.51 g/mol
• Exact Mass: 1897.83
• IUPAC Name: 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)nc(NCCN(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4CC)c(Cl)cc23)CC1C
• InChI: InChI=1S/C36H45ClFN9O2.C33H37ClN6O2.C32H32ClF3N6O2/c1-10-28(48)45-18-23(7)46(19-22(45)6)33-25-17-26(37)31(24-13-11-12-14-27(24)38)40-34(25)47(36(49)43-33)32-29(20(2)3)41-35(39-15-16-44(8)9)42-30(32)21(4)5;1-8-23-12-10-11-13-24(23)29-26(34)16-25-31(39-18-21(6)38(17-22(39)7)27(41)9-2)37-33(42)40(32(25)36-29)30-20(5)14-15-35-28(30)19(3)4;1-7-25(43)40-15-20(6)41(16-19(40)5)29-23-14-24(33)27(21-9-8-10-22(13-21)32(34,35)36)38-30(23)42(31(44)39-29)28-18(4)11-12-37-26(28)17(2)3/h10-14,17,20-23H,1,15-16,18-19H2,2-9H3,(H,39,41,42);9-16,19,21-22H,2,8,17-18H2,1,3-7H3;7-14,17,19-20H,1,15-16H2,2-6H3
• InChIKey: IXZBSBDPWNOPMB-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 280.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1900.51
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one (CID 158838847) is 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)nc(NCCN(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4CC)c(Cl)cc23)CC1C.

What is the InChIKey of 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is IXZBSBDPWNOPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClFN9O2.C33H37ClN6O2.C32H32ClF3N6O2/c1-10-28(48)45-18-23(7)46(19-22(45)6)33-25-17-26(37)31(24-13-11-12-14-27(24)38)40-34(25)47(36(49)43-33)32-29(20(2)3)41-35(39-15-16-44(8)9)42-30(32)21(4)5;1-8-23-12-10-11-13-24(23)29-26(34)16-25-31(39-18-21(6)38(17-22(39)7)27(41)9-2)37-33(42)40(32(25)36-29)30-20(5)14-15-35-28(30)19(3)4;1-7-25(43)40-15-20(6)41(16-19(40)5)29-23-14-24(33)27(21-9-8-10-22(13-21)32(34,35)36)38-30(23)42(31(44)39-29)28-18(4)11-12-37-26(28)17(2)3/h10-14,17,20-23H,1,15-16,18-19H2,2-9H3,(H,39,41,42);9-16,19,21-22H,2,8,17-18H2,1,3-7H3;7-14,17,19-20H,1,15-16H2,2-6H3.

What are the key properties of 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one?

6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1900.51 g/mol, XLogP of 18.52, 21 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-ethylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-7-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 158838847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158838847 — identifiers, structure, computed properties (public domain)

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