7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

C33H38ClN5O4S — CID 170145412

About 7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (PubChem CID 170145412) has the molecular formula C33H38ClN5O4S and a molecular weight of 636.22 g/mol. Its IUPAC name is 7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.

Molecular Properties

• Compound Name: 7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
• PubChem CID: 170145412
• Molecular Formula: C33H38ClN5O4S
• Molecular Weight: 636.22 g/mol
• Exact Mass: 635.23
• IUPAC Name: 7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
• SMILES: COc1ccc(CNc2cnnc3cc(-c4cc(Cl)c(OC)cc4-c4cn(COCCS(C)(C)C)cn4)ccc23)c(OC)c1
• InChI: InChI=1S/C33H38ClN5O4S/c1-40-24-9-7-23(32(14-24)41-2)17-35-30-18-37-38-29-13-22(8-10-25(29)30)26-15-28(34)33(42-3)16-27(26)31-19-39(20-36-31)21-43-11-12-44(4,5)6/h7-10,13-16,18-20H,11-12,17,21H2,1-6H3,(H,35,38)
• InChIKey: YLGHBPICWQQGKU-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.22
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?

The IUPAC name of 7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (CID 170145412) is 7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.

What is the SMILES notation for 7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?

The canonical SMILES for 7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is COc1ccc(CNc2cnnc3cc(-c4cc(Cl)c(OC)cc4-c4cn(COCCS(C)(C)C)cn4)ccc23)c(OC)c1.

What is the InChIKey of 7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?

The InChIKey is YLGHBPICWQQGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O4S/c1-40-24-9-7-23(32(14-24)41-2)17-35-30-18-37-38-29-13-22(8-10-25(29)30)26-15-28(34)33(42-3)16-27(26)31-19-39(20-36-31)21-43-11-12-44(4,5)6/h7-10,13-16,18-20H,11-12,17,21H2,1-6H3,(H,35,38).

What are the key properties of 7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?

7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine has a molecular weight of 636.22 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is sourced from PubChem (CID 170145412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).