N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C24H18F4N6OS — CID 163280676

About N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 163280676) has the molecular formula C24H18F4N6OS and a molecular weight of 514.51 g/mol. Its IUPAC name is N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 163280676
• Molecular Formula: C24H18F4N6OS
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.12
• IUPAC Name: N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cc(C)ns3)ncc2-c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C24H18F4N6OS/c1-3-20(35)30-16-8-9-18(25)19(11-16)31-22-17(14-4-6-15(7-5-14)24(26,27)28)12-29-23(33-22)32-21-10-13(2)34-36-21/h3-12H,1H2,2H3,(H,30,35)(H2,29,31,32,33)
• InChIKey: JBSCDWKUVYTPKL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	6.68
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 N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 163280676) is N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cc(C)ns3)ncc2-c2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is JBSCDWKUVYTPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6OS/c1-3-20(35)30-16-8-9-18(25)19(11-16)31-22-17(14-4-6-15(7-5-14)24(26,27)28)12-29-23(33-22)32-21-10-13(2)34-36-21/h3-12H,1H2,2H3,(H,30,35)(H2,29,31,32,33).

What are the key properties of N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 514.51 g/mol, XLogP of 6.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-[[2-[(3-methyl-1,2-thiazol-5-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163280676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).