N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine

C25H36N6O2S — CID 71221759

About N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine

N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 71221759) has the molecular formula C25H36N6O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
• PubChem CID: 71221759
• Molecular Formula: C25H36N6O2S
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.26
• IUPAC Name: N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
• SMILES: CC1=CCC(S(=O)(=O)N2CCN(Cc3nc(NCCCN(C)C)c4ccccc4n3)CC2)C=C1
• InChI: InChI=1S/C25H36N6O2S/c1-20-9-11-21(12-10-20)34(32,33)31-17-15-30(16-18-31)19-24-27-23-8-5-4-7-22(23)25(28-24)26-13-6-14-29(2)3/h4-5,7-11,21H,6,12-19H2,1-3H3,(H,26,27,28)
• InChIKey: ALNYHJCKJMKWDS-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?

The IUPAC name of N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (CID 71221759) is N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.

What is the SMILES notation for N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?

The canonical SMILES for N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is CC1=CCC(S(=O)(=O)N2CCN(Cc3nc(NCCCN(C)C)c4ccccc4n3)CC2)C=C1.

What is the InChIKey of N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?

The InChIKey is ALNYHJCKJMKWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O2S/c1-20-9-11-21(12-10-20)34(32,33)31-17-15-30(16-18-31)19-24-27-23-8-5-4-7-22(23)25(28-24)26-13-6-14-29(2)3/h4-5,7-11,21H,6,12-19H2,1-3H3,(H,26,27,28).

What are the key properties of N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?

N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 484.67 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-dimethyl-N-[2-[[4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 71221759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).