6-chloro-1-(4-ethyl-1,3-thiazol-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C26H24ClFN6O2S — CID 146235165

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

6-chloro-1-(4-ethyl-1,3-thiazol-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235165) has the molecular formula C26H24ClFN6O2S and a molecular weight of 539.04 g/mol. Its IUPAC name is 6-chloro-1-(4-ethyl-1,3-thiazol-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-1-(4-ethyl-1,3-thiazol-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235165
• Molecular Formula: C26H24ClFN6O2S
• Molecular Weight: 539.04 g/mol
• Exact Mass: 538.14
• IUPAC Name: 6-chloro-1-(4-ethyl-1,3-thiazol-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3scnc3CC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C26H24ClFN6O2S/c1-4-20-25(37-14-29-20)34-24-17(12-18(27)22(30-24)16-8-6-7-9-19(16)28)23(31-26(34)36)33-11-10-32(13-15(33)3)21(35)5-2/h5-9,12,14-15H,2,4,10-11,13H2,1,3H3/t15-/m0/s1
• InChIKey: UZJRXGPMWOJDKB-HNNXBMFYSA-N
• XLogP: 4.48
• TPSA: 84.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.04
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(4-ethyl-1,3-thiazol-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-1-(4-ethyl-1,3-thiazol-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235165) is 6-chloro-1-(4-ethyl-1,3-thiazol-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-1-(4-ethyl-1,3-thiazol-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3scnc3CC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is UZJRXGPMWOJDKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24ClFN6O2S/c1-4-20-25(37-14-29-20)34-24-17(12-18(27)22(30-24)16-8-6-7-9-19(16)28)23(31-26(34)36)33-11-10-32(13-15(33)3)21(35)5-2/h5-9,12,14-15H,2,4,10-11,13H2,1,3H3/t15-/m0/s1.

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

6-chloro-1-(4-ethyl-1,3-thiazol-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 539.04 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(4-ethyl-1,3-thiazol-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).