N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

C31H37N5O2S — CID 98046882

About N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 98046882) has the molecular formula C31H37N5O2S and a molecular weight of 543.74 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
• PubChem CID: 98046882
• Molecular Formula: C31H37N5O2S
• Molecular Weight: 543.74 g/mol
• Exact Mass: 543.27
• IUPAC Name: N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
• SMILES: CCCc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(NCCc4ccccc4)c4ccccc4n3)CC2)cc1
• InChI: InChI=1S/C31H37N5O2S/c1-3-9-25-14-16-27(17-15-25)39(37,38)36-22-20-35(21-23-36)24(2)30-33-29-13-8-7-12-28(29)31(34-30)32-19-18-26-10-5-4-6-11-26/h4-8,10-17,24H,3,9,18-23H2,1-2H3,(H,32,33,34)/t24-/m1/s1
• InChIKey: QWKHGAFVWYGEOH-XMMPIXPASA-N
• XLogP: 5.30
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.74
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?

The IUPAC name of N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (CID 98046882) is N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

What is the SMILES notation for N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?

The canonical SMILES for N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is CCCc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(NCCc4ccccc4)c4ccccc4n3)CC2)cc1.

What is the InChIKey of N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?

The InChIKey is QWKHGAFVWYGEOH-XMMPIXPASA-N. The full InChI is InChI=1S/C31H37N5O2S/c1-3-9-25-14-16-27(17-15-25)39(37,38)36-22-20-35(21-23-36)24(2)30-33-29-13-8-7-12-28(29)31(34-30)32-19-18-26-10-5-4-6-11-26/h4-8,10-17,24H,3,9,18-23H2,1-2H3,(H,32,33,34)/t24-/m1/s1.

What are the key properties of N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?

N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 543.74 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 98046882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).