ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate

C28H22ClFN6O2S — CID 59353286

About ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 59353286) has the molecular formula C28H22ClFN6O2S and a molecular weight of 561.04 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
• PubChem CID: 59353286
• Molecular Formula: C28H22ClFN6O2S
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.12
• IUPAC Name: ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(-c3nccs3)cc2C)c1
• InChI: InChI=1S/C28H22ClFN6O2S/c1-3-38-25(37)10-7-18-5-4-6-19(14-18)21-16-32-28(33-20-8-9-23(30)22(29)15-20)34-26(21)36-17(2)13-24(35-36)27-31-11-12-39-27/h4-16H,3H2,1-2H3,(H,32,33,34)/b10-7+
• InChIKey: OJGIQXNPFVSMFZ-JXMROGBWSA-N
• XLogP: 6.87
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate (CID 59353286) is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(-c3nccs3)cc2C)c1.

What is the InChIKey of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?

The InChIKey is OJGIQXNPFVSMFZ-JXMROGBWSA-N. The full InChI is InChI=1S/C28H22ClFN6O2S/c1-3-38-25(37)10-7-18-5-4-6-19(14-18)21-16-32-28(33-20-8-9-23(30)22(29)15-20)34-26(21)36-17(2)13-24(35-36)27-31-11-12-39-27/h4-16H,3H2,1-2H3,(H,32,33,34)/b10-7+.

What are the key properties of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 561.04 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 59353286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).