N-(5-chloro-1,3-benzodioxol-4-yl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

C28H34ClN5O5 — CID 10209627

About N-(5-chloro-1,3-benzodioxol-4-yl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

N-(5-chloro-1,3-benzodioxol-4-yl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine (PubChem CID 10209627) has the molecular formula C28H34ClN5O5 and a molecular weight of 556.06 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzodioxol-4-yl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(5-chloro-1,3-benzodioxol-4-yl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
• PubChem CID: 10209627
• Molecular Formula: C28H34ClN5O5
• Molecular Weight: 556.06 g/mol
• Exact Mass: 555.22
• IUPAC Name: N-(5-chloro-1,3-benzodioxol-4-yl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
• SMILES: CN1CCN(CCCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
• InChI: InChI=1S/C28H34ClN5O5/c1-33-8-10-34(11-9-33)7-2-12-36-20-15-22-25(24(16-20)39-19-5-13-35-14-6-19)28(31-17-30-22)32-26-21(29)3-4-23-27(26)38-18-37-23/h3-4,15-17,19H,2,5-14,18H2,1H3,(H,30,31,32)
• InChIKey: NNTCPBYVAUSUOH-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 90.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.06
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-1,3-benzodioxol-4-yl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine (CID 10209627) is N-(5-chloro-1,3-benzodioxol-4-yl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine.

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

The canonical SMILES for N-(5-chloro-1,3-benzodioxol-4-yl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine is CN1CCN(CCCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1.

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

The InChIKey is NNTCPBYVAUSUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O5/c1-33-8-10-34(11-9-33)7-2-12-36-20-15-22-25(24(16-20)39-19-5-13-35-14-6-19)28(31-17-30-22)32-26-21(29)3-4-23-27(26)38-18-37-23/h3-4,15-17,19H,2,5-14,18H2,1H3,(H,30,31,32).

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

N-(5-chloro-1,3-benzodioxol-4-yl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine has a molecular weight of 556.06 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-1,3-benzodioxol-4-yl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine is sourced from PubChem (CID 10209627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).