6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C₉₆H₁₀₃Cl₃FN₁₇O₆ — CID 158218030

About 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158218030) has the molecular formula C₉₆H₁₀₃Cl₃FN₁₇O₆ and a molecular weight of 1716.35 g/mol. Its IUPAC name is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158218030
• Molecular Formula: C₉₆H₁₀₃Cl₃FN₁₇O₆
• Molecular Weight: 1716.35 g/mol
• Exact Mass: 1713.73
• IUPAC Name: 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(C)N(C2=NC(=C)N(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4C(C)O)c(Cl)cc23)CC1C
• InChI: InChI=1S/C33H37ClN6O3.C32H33ClFN5O.C31H33ClN6O2/c1-8-27(42)38-16-21(6)39(17-20(38)5)31-25-15-26(34)29(24-12-10-9-11-23(24)22(7)41)36-32(25)40(33(43)37-31)30-19(4)13-14-35-28(30)18(2)3;1-7-29(40)37-17-21(5)38(18-20(37)4)31-25-16-26(33)30(24-13-8-10-14-27(24)34)36-32(25)39(22(6)35-31)28-15-11-9-12-23(28)19(2)3;1-7-25(39)36-16-21(6)37(17-20(36)5)29-23-15-24(32)27(22-11-9-8-10-12-22)34-30(23)38(31(40)35-29)28-19(4)13-14-33-26(28)18(2)3/h8-15,18,20-22,41H,1,16-17H2,2-7H3;7-16,19-21H,1,6,17-18H2,2-5H3;7-15,18,20-21H,1,16-17H2,2-6H3
• InChIKey: GCXATPSLNDGRFN-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 240.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.35
LogP ≤ 5	18.27
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-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 158218030) is 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)N(C2=NC(=C)N(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4ccccc4C(C)O)c(Cl)cc23)CC1C.

What is the InChIKey of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is GCXATPSLNDGRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O3.C32H33ClFN5O.C31H33ClN6O2/c1-8-27(42)38-16-21(6)39(17-20(38)5)31-25-15-26(34)29(24-12-10-9-11-23(24)22(7)41)36-32(25)40(33(43)37-31)30-19(4)13-14-35-28(30)18(2)3;1-7-29(40)37-17-21(5)38(18-20(37)4)31-25-16-26(33)30(24-13-8-10-14-27(24)34)36-32(25)39(22(6)35-31)28-15-11-9-12-23(28)19(2)3;1-7-25(39)36-16-21(6)37(17-20(36)5)29-23-15-24(32)27(22-11-9-8-10-12-22)34-30(23)38(31(40)35-29)28-19(4)13-14-33-26(28)18(2)3/h8-15,18,20-22,41H,1,16-17H2,2-7H3;7-16,19-21H,1,6,17-18H2,2-5H3;7-15,18,20-21H,1,16-17H2,2-6H3.

What are the key properties of 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 1716.35 g/mol, XLogP of 18.27, 15 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-[2-(1-hydroxyethyl)phenyl]-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-phenylpyrido[2,3-d]pyrimidin-2-one;1-[4-[6-chloro-7-(2-fluorophenyl)-2-methylidene-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158218030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158218030 — identifiers, structure, computed properties (public domain)

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