N-cyclohexyl-2-[(1R)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

C29H39N5O2S — CID 92753646

About N-cyclohexyl-2-[(1R)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

N-cyclohexyl-2-[(1R)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 92753646) has the molecular formula C29H39N5O2S and a molecular weight of 521.73 g/mol. Its IUPAC name is N-cyclohexyl-2-[(1R)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(1R)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
• PubChem CID: 92753646
• Molecular Formula: C29H39N5O2S
• Molecular Weight: 521.73 g/mol
• Exact Mass: 521.28
• IUPAC Name: N-cyclohexyl-2-[(1R)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
• SMILES: CC(C)c1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(NC4CCCCC4)c4ccccc4n3)CC2)cc1
• InChI: InChI=1S/C29H39N5O2S/c1-21(2)23-13-15-25(16-14-23)37(35,36)34-19-17-33(18-20-34)22(3)28-31-27-12-8-7-11-26(27)29(32-28)30-24-9-5-4-6-10-24/h7-8,11-16,21-22,24H,4-6,9-10,17-20H2,1-3H3,(H,30,31,32)/t22-/m1/s1
• InChIKey: JVAUYECDAWBOLB-JOCHJYFZSA-N
• XLogP: 5.57
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.73
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-[(1R)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (CID 92753646) is N-cyclohexyl-2-[(1R)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

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

The canonical SMILES for N-cyclohexyl-2-[(1R)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is CC(C)c1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(NC4CCCCC4)c4ccccc4n3)CC2)cc1.

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

The InChIKey is JVAUYECDAWBOLB-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H39N5O2S/c1-21(2)23-13-15-25(16-14-23)37(35,36)34-19-17-33(18-20-34)22(3)28-31-27-12-8-7-11-26(27)29(32-28)30-24-9-5-4-6-10-24/h7-8,11-16,21-22,24H,4-6,9-10,17-20H2,1-3H3,(H,30,31,32)/t22-/m1/s1.

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

N-cyclohexyl-2-[(1R)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 521.73 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(1R)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 92753646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).