6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

C31H34N6O3S — CID 46225611

IUPAC6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1ccc2nc(-c3ccc(Nc4ncnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)cc3)sc2c1
InChIInChI=1S/C31H34N6O3S/c1-36-12-14-37(15-13-36)11-4-16-40-28-19-26-24(18-27(28)39-3)30(33-20-32-26)34-22-7-5-21(6-8-22)31-35-25-10-9-23(38-2)17-29(25)41-31/h5-10,17-20H,4,11-16H2,1-3H3,(H,32,33,34)
InChIKeyMOQBNQNUPNPLCH-UHFFFAOYSA-N
MW570.72 g/mol
LogP5.68
Rot. Bonds10

About 6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 46225611) has the molecular formula C31H34N6O3S and a molecular weight of 570.72 g/mol. Its IUPAC name is 6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
PubChem CID46225611
Molecular FormulaC31H34N6O3S
Molecular Weight570.72 g/mol
Exact Mass570.24
IUPAC Name6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1ccc2nc(-c3ccc(Nc4ncnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)cc3)sc2c1
InChIInChI=1S/C31H34N6O3S/c1-36-12-14-37(15-13-36)11-4-16-40-28-19-26-24(18-27(28)39-3)30(33-20-32-26)34-22-7-5-21(6-8-22)31-35-25-10-9-23(38-2)17-29(25)41-31/h5-10,17-20H,4,11-16H2,1-3H3,(H,32,33,34)
InChIKeyMOQBNQNUPNPLCH-UHFFFAOYSA-N
XLogP5.68
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The IUPAC name of 6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 46225611) is 6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for 6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for 6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is COc1ccc2nc(-c3ccc(Nc4ncnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)cc3)sc2c1.
What is the InChIKey of 6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The InChIKey is MOQBNQNUPNPLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3S/c1-36-12-14-37(15-13-36)11-4-16-40-28-19-26-24(18-27(28)39-3)30(33-20-32-26)34-22-7-5-21(6-8-22)31-35-25-10-9-23(38-2)17-29(25)41-31/h5-10,17-20H,4,11-16H2,1-3H3,(H,32,33,34).
What are the key properties of 6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 570.72 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 46225611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).