ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol

C22H20F4N4OS — CID 142556275

About ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol

ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol (PubChem CID 142556275) has the molecular formula C22H20F4N4OS and a molecular weight of 464.49 g/mol. Its IUPAC name is ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol.

Molecular Properties

• Compound Name: ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol
• PubChem CID: 142556275
• Molecular Formula: C22H20F4N4OS
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.13
• IUPAC Name: ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol
• SMILES: C=CN.CS.O=c1[nH]cnc2c1c(-c1ccc(F)cc1)cn2-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C19H11F4N3O.C2H5N.CH4S/c20-13-6-4-11(5-7-13)15-9-26(17-16(15)18(27)25-10-24-17)14-3-1-2-12(8-14)19(21,22)23;1-2-3;1-2/h1-10H,(H,24,25,27);2H,1,3H2;2H,1H3
• InChIKey: XPYGYXDWHQLIKN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 76.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol?

The IUPAC name of ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol (CID 142556275) is ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol.

What is the SMILES notation for ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol?

The canonical SMILES for ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol is C=CN.CS.O=c1[nH]cnc2c1c(-c1ccc(F)cc1)cn2-c1cccc(C(F)(F)F)c1.

What is the InChIKey of ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol?

The InChIKey is XPYGYXDWHQLIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N3O.C2H5N.CH4S/c20-13-6-4-11(5-7-13)15-9-26(17-16(15)18(27)25-10-24-17)14-3-1-2-12(8-14)19(21,22)23;1-2-3;1-2/h1-10H,(H,24,25,27);2H,1,3H2;2H,1H3.

What are the key properties of ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol?

ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol has a molecular weight of 464.49 g/mol, XLogP of 5.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethenamine;5-(4-fluorophenyl)-7-[3-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanethiol is sourced from PubChem (CID 142556275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).