7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C48H51Cl2F2N11O3 — CID 164976021

About 7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164976021) has the molecular formula C48H51Cl2F2N11O3 and a molecular weight of 938.91 g/mol. Its IUPAC name is 7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 164976021
• Molecular Formula: C48H51Cl2F2N11O3
• Molecular Weight: 938.91 g/mol
• Exact Mass: 937.35
• IUPAC Name: 7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cl)c(F)cc23)C(C=C)C1.C=CC1CCCCN1c1nc(=O)n(-c2c(C)ccnc2C(C)C)c2nc(Cl)c(F)cc12
• InChI: InChI=1S/C25H26ClFN6O2.C23H25ClFN5O/c1-6-16-13-31(19(34)7-2)10-11-32(16)23-17-12-18(27)22(26)29-24(17)33(25(35)30-23)21-15(5)8-9-28-20(21)14(3)4;1-5-15-8-6-7-11-29(15)21-16-12-17(25)20(24)27-22(16)30(23(31)28-21)19-14(4)9-10-26-18(19)13(2)3/h6-9,12,14,16H,1-2,10-11,13H2,3-5H3;5,9-10,12-13,15H,1,6-8,11H2,2-4H3
• InChIKey: DUELCFSOVXSNFZ-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 148.13 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.91
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 164976021) is 7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(Cl)c(F)cc23)C(C=C)C1.C=CC1CCCCN1c1nc(=O)n(-c2c(C)ccnc2C(C)C)c2nc(Cl)c(F)cc12.

What is the InChIKey of 7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is DUELCFSOVXSNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O2.C23H25ClFN5O/c1-6-16-13-31(19(34)7-2)10-11-32(16)23-17-12-18(27)22(26)29-24(17)33(25(35)30-23)21-15(5)8-9-28-20(21)14(3)4;1-5-15-8-6-7-11-29(15)21-16-12-17(25)20(24)27-22(16)30(23(31)28-21)19-14(4)9-10-26-18(19)13(2)3/h6-9,12,14,16H,1-2,10-11,13H2,3-5H3;5,9-10,12-13,15H,1,6-8,11H2,2-4H3.

What are the key properties of 7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 938.91 g/mol, XLogP of 8.73, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-(2-ethenylpiperidin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one;7-chloro-4-(2-ethenyl-4-prop-2-enoylpiperazin-1-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164976021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).