(E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one

C33H27N5OS — CID 166626558

About (E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one

(E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (PubChem CID 166626558) has the molecular formula C33H27N5OS and a molecular weight of 541.68 g/mol. Its IUPAC name is (E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
• PubChem CID: 166626558
• Molecular Formula: C33H27N5OS
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.19
• IUPAC Name: (E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
• SMILES: Cc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2nc(SCCc3ccccc3)nc2n1
• InChI: InChI=1S/C33H27N5OS/c1-23-21-31(38-32(34-23)36-33(37-38)40-20-19-24-7-3-2-4-8-24)35-29-16-14-27(15-17-29)30(39)18-12-25-11-13-26-9-5-6-10-28(26)22-25/h2-18,21-22,35H,19-20H2,1H3/b18-12+
• InChIKey: POTJEWKERWBCBM-LDADJPATSA-N
• XLogP: 7.56
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?

The IUPAC name of (E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (CID 166626558) is (E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one is Cc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2nc(SCCc3ccccc3)nc2n1.

What is the InChIKey of (E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?

The InChIKey is POTJEWKERWBCBM-LDADJPATSA-N. The full InChI is InChI=1S/C33H27N5OS/c1-23-21-31(38-32(34-23)36-33(37-38)40-20-19-24-7-3-2-4-8-24)35-29-16-14-27(15-17-29)30(39)18-12-25-11-13-26-9-5-6-10-28(26)22-25/h2-18,21-22,35H,19-20H2,1H3/b18-12+.

What are the key properties of (E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?

(E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 541.68 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 166626558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).