N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

C29H34ClN5O5 — CID 68881927

About N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 68881927) has the molecular formula C29H34ClN5O5 and a molecular weight of 568.07 g/mol. Its IUPAC name is N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
• PubChem CID: 68881927
• Molecular Formula: C29H34ClN5O5
• Molecular Weight: 568.07 g/mol
• Exact Mass: 567.22
• IUPAC Name: N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
• SMILES: COCCC#Cc1cc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c2c1OCO2
• InChI: InChI=1S/C29H34ClN5O5/c1-34-9-11-35(12-10-34)8-6-14-38-25-17-23-21(16-24(25)37-3)29(32-18-31-23)33-26-22(30)15-20(7-4-5-13-36-2)27-28(26)40-19-39-27/h15-18H,5-6,8-14,19H2,1-3H3,(H,31,32,33)
• InChIKey: HFQIDELENXMIAS-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 90.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.07
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The IUPAC name of N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 68881927) is N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

What is the SMILES notation for N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The canonical SMILES for N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is COCCC#Cc1cc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c2c1OCO2.

What is the InChIKey of N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The InChIKey is HFQIDELENXMIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O5/c1-34-9-11-35(12-10-34)8-6-14-38-25-17-23-21(16-24(25)37-3)29(32-18-31-23)33-26-22(30)15-20(7-4-5-13-36-2)27-28(26)40-19-39-27/h15-18H,5-6,8-14,19H2,1-3H3,(H,31,32,33).

What are the key properties of N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 568.07 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 68881927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).