N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine

C28H35N7S — CID 143397156

About N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine

N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 143397156) has the molecular formula C28H35N7S and a molecular weight of 501.70 g/mol. Its IUPAC name is N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
• PubChem CID: 143397156
• Molecular Formula: C28H35N7S
• Molecular Weight: 501.70 g/mol
• Exact Mass: 501.27
• IUPAC Name: N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
• SMILES: CNCCCNc1nc(CN2CCN(Cc3cccn3Sc3ccccc3)CC2)nc2ccccc12
• InChI: InChI=1S/C28H35N7S/c1-29-14-8-15-30-28-25-12-5-6-13-26(25)31-27(32-28)22-34-19-17-33(18-20-34)21-23-9-7-16-35(23)36-24-10-3-2-4-11-24/h2-7,9-13,16,29H,8,14-15,17-22H2,1H3,(H,30,31,32)
• InChIKey: IKMCZCYWOPVZBK-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 61.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.70
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine (CID 143397156) is N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine.

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

The canonical SMILES for N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is CNCCCNc1nc(CN2CCN(Cc3cccn3Sc3ccccc3)CC2)nc2ccccc12.

What is the InChIKey of N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine?

The InChIKey is IKMCZCYWOPVZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7S/c1-29-14-8-15-30-28-25-12-5-6-13-26(25)31-27(32-28)22-34-19-17-33(18-20-34)21-23-9-7-16-35(23)36-24-10-3-2-4-11-24/h2-7,9-13,16,29H,8,14-15,17-22H2,1H3,(H,30,31,32).

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

N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 501.70 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 143397156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).