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

C33H27N5O2S — CID 166629005

About (E)-1-[4-[[2-[(4-methoxyphenyl)methylsulfanyl]-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-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (PubChem CID 166629005) has the molecular formula C33H27N5O2S and a molecular weight of 557.68 g/mol. Its IUPAC name is (E)-1-[4-[[2-[(4-methoxyphenyl)methylsulfanyl]-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-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
• PubChem CID: 166629005
• Molecular Formula: C33H27N5O2S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.19
• IUPAC Name: (E)-1-[4-[[2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
• SMILES: COc1ccc(CSc2nc3nc(C)cc(Nc4ccc(C(=O)/C=C/c5ccc6ccccc6c5)cc4)n3n2)cc1
• InChI: InChI=1S/C33H27N5O2S/c1-22-19-31(38-32(34-22)36-33(37-38)41-21-24-8-16-29(40-2)17-9-24)35-28-14-12-26(13-15-28)30(39)18-10-23-7-11-25-5-3-4-6-27(25)20-23/h3-20,35H,21H2,1-2H3/b18-10+
• InChIKey: ZKCGWXPHZVSTED-VCHYOVAHSA-N
• XLogP: 7.53
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
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-[(4-methoxyphenyl)methylsulfanyl]-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-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (CID 166629005) is (E)-1-[4-[[2-[(4-methoxyphenyl)methylsulfanyl]-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-[(4-methoxyphenyl)methylsulfanyl]-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-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one is COc1ccc(CSc2nc3nc(C)cc(Nc4ccc(C(=O)/C=C/c5ccc6ccccc6c5)cc4)n3n2)cc1.

What is the InChIKey of (E)-1-[4-[[2-[(4-methoxyphenyl)methylsulfanyl]-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 ZKCGWXPHZVSTED-VCHYOVAHSA-N. The full InChI is InChI=1S/C33H27N5O2S/c1-22-19-31(38-32(34-22)36-33(37-38)41-21-24-8-16-29(40-2)17-9-24)35-28-14-12-26(13-15-28)30(39)18-10-23-7-11-25-5-3-4-6-27(25)20-23/h3-20,35H,21H2,1-2H3/b18-10+.

What are the key properties of (E)-1-[4-[[2-[(4-methoxyphenyl)methylsulfanyl]-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-[(4-methoxyphenyl)methylsulfanyl]-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 557.68 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[2-[(4-methoxyphenyl)methylsulfanyl]-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 166629005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).