N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

C32H38FN5O4S — CID 23632095

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 23632095) has the molecular formula C32H38FN5O4S and a molecular weight of 607.75 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
• PubChem CID: 23632095
• Molecular Formula: C32H38FN5O4S
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.26
• IUPAC Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
• SMILES: CCOc1ccc(CCNc2nc(C(C)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc3ccccc23)cc1OCC
• InChI: InChI=1S/C32H38FN5O4S/c1-4-41-29-15-10-24(22-30(29)42-5-2)16-17-34-32-27-8-6-7-9-28(27)35-31(36-32)23(3)37-18-20-38(21-19-37)43(39,40)26-13-11-25(33)12-14-26/h6-15,22-23H,4-5,16-21H2,1-3H3,(H,34,35,36)
• InChIKey: KRWAWMHXMQOWFS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?

The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (CID 23632095) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?

The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is CCOc1ccc(CCNc2nc(C(C)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc3ccccc23)cc1OCC.

What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?

The InChIKey is KRWAWMHXMQOWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O4S/c1-4-41-29-15-10-24(22-30(29)42-5-2)16-17-34-32-27-8-6-7-9-28(27)35-31(36-32)23(3)37-18-20-38(21-19-37)43(39,40)26-13-11-25(33)12-14-26/h6-15,22-23H,4-5,16-21H2,1-3H3,(H,34,35,36).

What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 607.75 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 23632095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).