3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid

C25H21ClFN5O2S — CID 68646707

About 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid

3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 68646707) has the molecular formula C25H21ClFN5O2S and a molecular weight of 509.99 g/mol. Its IUPAC name is 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 68646707
• Molecular Formula: C25H21ClFN5O2S
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.11
• IUPAC Name: 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• SMILES: Cc1ncsc1CCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cccc(C=CC(=O)O)c1
• InChI: InChI=1S/C25H21ClFN5O2S/c1-15-22(35-14-30-15)9-10-28-24-19(17-4-2-3-16(11-17)5-8-23(33)34)13-29-25(32-24)31-18-6-7-21(27)20(26)12-18/h2-8,11-14H,9-10H2,1H3,(H,33,34)(H2,28,29,31,32)
• InChIKey: FARNMCULARNIOQ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 68646707) is 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid is Cc1ncsc1CCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cccc(C=CC(=O)O)c1.

What is the InChIKey of 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is FARNMCULARNIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O2S/c1-15-22(35-14-30-15)9-10-28-24-19(17-4-2-3-16(11-17)5-8-23(33)34)13-29-25(32-24)31-18-6-7-21(27)20(26)12-18/h2-8,11-14H,9-10H2,1H3,(H,33,34)(H2,28,29,31,32).

What are the key properties of 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 509.99 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68646707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).