N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C26H27ClF3N7O2 — CID 129281952

About N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 129281952) has the molecular formula C26H27ClF3N7O2 and a molecular weight of 562.00 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 129281952
• Molecular Formula: C26H27ClF3N7O2
• Molecular Weight: 562.00 g/mol
• Exact Mass: 561.19
• IUPAC Name: N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C26H27ClF3N7O2/c1-4-23(38)33-19-13-20(22(39-3)14-21(19)37-10-8-36(2)9-11-37)34-25-31-15-18(27)24(35-25)32-17-7-5-6-16(12-17)26(28,29)30/h4-7,12-15H,1,8-11H2,2-3H3,(H,33,38)(H2,31,32,34,35)
• InChIKey: GJWQZQDMKSBUFI-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.00
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
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 N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 129281952) is N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)c(OC)cc1N1CCN(C)CC1.

What is the InChIKey of N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is GJWQZQDMKSBUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N7O2/c1-4-23(38)33-19-13-20(22(39-3)14-21(19)37-10-8-36(2)9-11-37)34-25-31-15-18(27)24(35-25)32-17-7-5-6-16(12-17)26(28,29)30/h4-7,12-15H,1,8-11H2,2-3H3,(H,33,38)(H2,31,32,34,35).

What are the key properties of N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 562.00 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 129281952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).