N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide

C24H21ClF4N6O2 — CID 140808776

About N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide

N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide (PubChem CID 140808776) has the molecular formula C24H21ClF4N6O2 and a molecular weight of 536.92 g/mol. Its IUPAC name is N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide
• PubChem CID: 140808776
• Molecular Formula: C24H21ClF4N6O2
• Molecular Weight: 536.92 g/mol
• Exact Mass: 536.14
• IUPAC Name: N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide
• SMILES: C=CC(=O)N(C)c1cc(Nc2ccnc(NCCCNC(=O)c3c(F)cc(F)cc3F)n2)cc(Cl)c1F
• InChI: InChI=1S/C24H21ClF4N6O2/c1-3-20(36)35(2)18-12-14(11-15(25)22(18)29)33-19-5-8-32-24(34-19)31-7-4-6-30-23(37)21-16(27)9-13(26)10-17(21)28/h3,5,8-12H,1,4,6-7H2,2H3,(H,30,37)(H2,31,32,33,34)
• InChIKey: CPMFLJOZDFWMPZ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.92
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide?

The IUPAC name of N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide (CID 140808776) is N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide.

What is the SMILES notation for N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide?

The canonical SMILES for N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide is C=CC(=O)N(C)c1cc(Nc2ccnc(NCCCNC(=O)c3c(F)cc(F)cc3F)n2)cc(Cl)c1F.

What is the InChIKey of N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide?

The InChIKey is CPMFLJOZDFWMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4N6O2/c1-3-20(36)35(2)18-12-14(11-15(25)22(18)29)33-19-5-8-32-24(34-19)31-7-4-6-30-23(37)21-16(27)9-13(26)10-17(21)28/h3,5,8-12H,1,4,6-7H2,2H3,(H,30,37)(H2,31,32,33,34).

What are the key properties of N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide?

N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide has a molecular weight of 536.92 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[3-chloro-4-fluoro-5-[methyl(prop-2-enoyl)amino]anilino]pyrimidin-2-yl]amino]propyl]-2,4,6-trifluorobenzamide is sourced from PubChem (CID 140808776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).