N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine

C29H33ClN4O6 — CID 10347986

About N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine

N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine (PubChem CID 10347986) has the molecular formula C29H33ClN4O6 and a molecular weight of 569.06 g/mol. Its IUPAC name is N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine
• PubChem CID: 10347986
• Molecular Formula: C29H33ClN4O6
• Molecular Weight: 569.06 g/mol
• Exact Mass: 568.21
• IUPAC Name: N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine
• SMILES: COCC#Cc1cc(Cl)c(Nc2ncnc3cc(OCCCN4CC(C)OC(C)C4)c(OC)cc23)c2c1OCO2
• InChI: InChI=1S/C29H33ClN4O6/c1-18-14-34(15-19(2)40-18)8-6-10-37-25-13-23-21(12-24(25)36-4)29(32-16-31-23)33-26-22(30)11-20(7-5-9-35-3)27-28(26)39-17-38-27/h11-13,16,18-19H,6,8-10,14-15,17H2,1-4H3,(H,31,32,33)
• InChIKey: RJZNXJKMMRHRFD-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 96.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.06
LogP ≤ 5	4.64
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-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine?

The IUPAC name of N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine (CID 10347986) is N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine.

What is the SMILES notation for N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine?

The canonical SMILES for N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine is COCC#Cc1cc(Cl)c(Nc2ncnc3cc(OCCCN4CC(C)OC(C)C4)c(OC)cc23)c2c1OCO2.

What is the InChIKey of N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine?

The InChIKey is RJZNXJKMMRHRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O6/c1-18-14-34(15-19(2)40-18)8-6-10-37-25-13-23-21(12-24(25)36-4)29(32-16-31-23)33-26-22(30)11-20(7-5-9-35-3)27-28(26)39-17-38-27/h11-13,16,18-19H,6,8-10,14-15,17H2,1-4H3,(H,31,32,33).

What are the key properties of N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine?

N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine has a molecular weight of 569.06 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 10347986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).