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

C27H29ClF3N7O2 — CID 129281912

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

N-[5-[[5-chloro-4-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 129281912) has the molecular formula C27H29ClF3N7O2 and a molecular weight of 576.02 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-[N-methyl-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-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 129281912
• Molecular Formula: C27H29ClF3N7O2
• Molecular Weight: 576.02 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-[5-[[5-chloro-4-[N-methyl-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(N(C)c3cccc(C(F)(F)F)c3)n2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C27H29ClF3N7O2/c1-5-24(39)33-20-14-21(23(40-4)15-22(20)38-11-9-36(2)10-12-38)34-26-32-16-19(28)25(35-26)37(3)18-8-6-7-17(13-18)27(29,30)31/h5-8,13-16H,1,9-12H2,2-4H3,(H,33,39)(H,32,34,35)
• InChIKey: YKURKEZQQXPZRQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.02
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
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-[N-methyl-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-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 129281912) is N-[5-[[5-chloro-4-[N-methyl-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-[N-methyl-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-[N-methyl-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(N(C)c3cccc(C(F)(F)F)c3)n2)c(OC)cc1N1CCN(C)CC1.

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

The InChIKey is YKURKEZQQXPZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N7O2/c1-5-24(39)33-20-14-21(23(40-4)15-22(20)38-11-9-36(2)10-12-38)34-26-32-16-19(28)25(35-26)37(3)18-8-6-7-17(13-18)27(29,30)31/h5-8,13-16H,1,9-12H2,2-4H3,(H,33,39)(H,32,34,35).

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

N-[5-[[5-chloro-4-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 576.02 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 129281912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).