6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

C27H31ClFN5O2 — CID 153292507

About 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292507) has the molecular formula C27H31ClFN5O2 and a molecular weight of 512.03 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292507
• Molecular Formula: C27H31ClFN5O2
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.22
• IUPAC Name: 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C27H31ClFN5O2/c1-7-22(35)32-13-17(3)33(14-16(32)2)25-19-12-20(28)23(18-10-8-9-11-21(18)29)30-24(19)34(26(36)31-25)15-27(4,5)6/h7-12,16-17H,1,13-15H2,2-6H3/t16-,17+/m1/s1
• InChIKey: ZBFMMWHOWAKBKZ-SJORKVTESA-N
• XLogP: 4.91
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292507) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(CC(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is ZBFMMWHOWAKBKZ-SJORKVTESA-N. The full InChI is InChI=1S/C27H31ClFN5O2/c1-7-22(35)32-13-17(3)33(14-16(32)2)25-19-12-20(28)23(18-10-8-9-11-21(18)29)30-24(19)34(26(36)31-25)15-27(4,5)6/h7-12,16-17H,1,13-15H2,2-6H3/t16-,17+/m1/s1.

What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 512.03 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).