1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

C28H26F5N5O2 — CID 126660810

About 1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 126660810) has the molecular formula C28H26F5N5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 126660810
• Molecular Formula: C28H26F5N5O2
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.20
• IUPAC Name: 1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(C(C)c2ncnc(N)c2/C(=N/C)c2ccc(Oc3c(F)c(F)cc(F)c3F)cc2F)C1
• InChI: InChI=1S/C28H26F5N5O2/c1-4-21(39)38-9-5-6-15(12-38)14(2)25-22(28(34)37-13-36-25)26(35-3)17-8-7-16(10-18(17)29)40-27-23(32)19(30)11-20(31)24(27)33/h4,7-8,10-11,13-15H,1,5-6,9,12H2,2-3H3,(H2,34,36,37)/b35-26+
• InChIKey: GPHXFCRHEUYOCR-MDAYZVFASA-N
• XLogP: 5.54
• TPSA: 93.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one (CID 126660810) is 1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(C)c2ncnc(N)c2/C(=N/C)c2ccc(Oc3c(F)c(F)cc(F)c3F)cc2F)C1.

What is the InChIKey of 1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is GPHXFCRHEUYOCR-MDAYZVFASA-N. The full InChI is InChI=1S/C28H26F5N5O2/c1-4-21(39)38-9-5-6-15(12-38)14(2)25-22(28(34)37-13-36-25)26(35-3)17-8-7-16(10-18(17)29)40-27-23(32)19(30)11-20(31)24(27)33/h4,7-8,10-11,13-15H,1,5-6,9,12H2,2-3H3,(H2,34,36,37)/b35-26+.

What are the key properties of 1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 559.54 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[6-amino-5-[C-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]-N-methylcarbonimidoyl]pyrimidin-4-yl]ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126660810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).