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

C27H26F2N6O2S — CID 146234909

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

6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146234909) has the molecular formula C27H26F2N6O2S and a molecular weight of 536.61 g/mol. Its IUPAC name is 6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146234909
• Molecular Formula: C27H26F2N6O2S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.18
• IUPAC Name: 6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3scnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C27H26F2N6O2S/c1-5-21(36)33-10-11-34(16(4)13-33)24-18-12-20(29)23(17-8-6-7-9-19(17)28)31-25(18)35(27(37)32-24)26-22(15(2)3)30-14-38-26/h5-9,12,14-16H,1,10-11,13H2,2-4H3/t16-/m0/s1
• InChIKey: RVPLXTASWIZXOA-INIZCTEOSA-N
• XLogP: 4.53
• TPSA: 84.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	4.53
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-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one (CID 146234909) is 6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3scnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1.

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

The InChIKey is RVPLXTASWIZXOA-INIZCTEOSA-N. The full InChI is InChI=1S/C27H26F2N6O2S/c1-5-21(36)33-10-11-34(16(4)13-33)24-18-12-20(29)23(17-8-6-7-9-19(17)28)31-25(18)35(27(37)32-24)26-22(15(2)3)30-14-38-26/h5-9,12,14-16H,1,10-11,13H2,2-4H3/t16-/m0/s1.

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

6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 536.61 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146234909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).