6-chloro-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

C27H26ClFN6O2S — CID 146254388

About 6-chloro-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-chloro-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 146254388) has the molecular formula C27H26ClFN6O2S and a molecular weight of 553.06 g/mol. Its IUPAC name is 6-chloro-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-chloro-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: 146254388
• Molecular Formula: C27H26ClFN6O2S
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.15
• IUPAC Name: 6-chloro-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(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C27H26ClFN6O2S/c1-5-21(36)33-10-11-34(16(4)13-33)24-18-12-19(28)23(17-8-6-7-9-20(17)29)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: JGRDRENGFHHOEH-INIZCTEOSA-N
• XLogP: 5.04
• TPSA: 84.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	5.04
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-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-chloro-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 146254388) is 6-chloro-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-chloro-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-chloro-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(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-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 JGRDRENGFHHOEH-INIZCTEOSA-N. The full InChI is InChI=1S/C27H26ClFN6O2S/c1-5-21(36)33-10-11-34(16(4)13-33)24-18-12-19(28)23(17-8-6-7-9-20(17)29)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-chloro-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-chloro-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 553.06 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-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 146254388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).