N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

C31H35N7O2 — CID 58139957

About N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 58139957) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
• PubChem CID: 58139957
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
• SMILES: Cc1cc(Nc2ncnc3ccc(OCCCN4CCN(C)CC4)cc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C31H35N7O2/c1-22-17-23(5-10-30(22)40-25-7-9-29-28(19-25)34-21-37(29)3)35-31-26-18-24(6-8-27(26)32-20-33-31)39-16-4-11-38-14-12-36(2)13-15-38/h5-10,17-21H,4,11-16H2,1-3H3,(H,32,33,35)
• InChIKey: DKOIYQNQNYNCIK-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 80.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The IUPAC name of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 58139957) is N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

What is the SMILES notation for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The canonical SMILES for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(OCCCN4CCN(C)CC4)cc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The InChIKey is DKOIYQNQNYNCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-22-17-23(5-10-30(22)40-25-7-9-29-28(19-25)34-21-37(29)3)35-31-26-18-24(6-8-27(26)32-20-33-31)39-16-4-11-38-14-12-36(2)13-15-38/h5-10,17-21H,4,11-16H2,1-3H3,(H,32,33,35).

What are the key properties of N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 537.67 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 58139957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).