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

C33H25N7OS — CID 162366971

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

(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (PubChem CID 162366971) has the molecular formula C33H25N7OS and a molecular weight of 567.68 g/mol. Its IUPAC name is (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[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-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
• PubChem CID: 162366971
• Molecular Formula: C33H25N7OS
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.18
• IUPAC Name: (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[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(SCc3nc4ccccc4[nH]3)nc2n1
• InChI: InChI=1S/C33H25N7OS/c1-21-18-31(40-32(34-21)38-33(39-40)42-20-30-36-27-8-4-5-9-28(27)37-30)35-26-15-13-24(14-16-26)29(41)17-11-22-10-12-23-6-2-3-7-25(23)19-22/h2-19,35H,20H2,1H3,(H,36,37)/b17-11+
• InChIKey: WGQWRCAZEPAXRA-GZTJUZNOSA-N
• XLogP: 7.39
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	7.39
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 (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[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-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (CID 162366971) is (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[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-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[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-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[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(SCc3nc4ccccc4[nH]3)nc2n1.

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

The InChIKey is WGQWRCAZEPAXRA-GZTJUZNOSA-N. The full InChI is InChI=1S/C33H25N7OS/c1-21-18-31(40-32(34-21)38-33(39-40)42-20-30-36-27-8-4-5-9-28(27)37-30)35-26-15-13-24(14-16-26)29(41)17-11-22-10-12-23-6-2-3-7-25(23)19-22/h2-19,35H,20H2,1H3,(H,36,37)/b17-11+.

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

(E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[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 567.68 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[2-(1H-benzimidazol-2-ylmethylsulfanyl)-5-methyl-[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 162366971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).