6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine

C31H31F3N6O2S — CID 46225666

IUPAC6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C31H31F3N6O2S/c1-39-11-13-40(14-12-39)10-3-15-42-27-18-24-23(17-26(27)41-2)29(36-19-35-24)37-22-7-4-20(5-8-22)30-38-25-16-21(31(32,33)34)6-9-28(25)43-30/h4-9,16-19H,3,10-15H2,1-2H3,(H,35,36,37)
InChIKeyPIQNNSKBFMKWGB-UHFFFAOYSA-N
MW608.69 g/mol
LogP6.69
Rot. Bonds9

About 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine

6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine (PubChem CID 46225666) has the molecular formula C31H31F3N6O2S and a molecular weight of 608.69 g/mol. Its IUPAC name is 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine
PubChem CID46225666
Molecular FormulaC31H31F3N6O2S
Molecular Weight608.69 g/mol
Exact Mass608.22
IUPAC Name6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C31H31F3N6O2S/c1-39-11-13-40(14-12-39)10-3-15-42-27-18-24-23(17-26(27)41-2)29(36-19-35-24)37-22-7-4-20(5-8-22)30-38-25-16-21(31(32,33)34)6-9-28(25)43-30/h4-9,16-19H,3,10-15H2,1-2H3,(H,35,36,37)
InChIKeyPIQNNSKBFMKWGB-UHFFFAOYSA-N
XLogP6.69
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine?
The IUPAC name of 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine (CID 46225666) is 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine?
The canonical SMILES for 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine is COc1cc2c(Nc3ccc(-c4nc5cc(C(F)(F)F)ccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine?
The InChIKey is PIQNNSKBFMKWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2S/c1-39-11-13-40(14-12-39)10-3-15-42-27-18-24-23(17-26(27)41-2)29(36-19-35-24)37-22-7-4-20(5-8-22)30-38-25-16-21(31(32,33)34)6-9-28(25)43-30/h4-9,16-19H,3,10-15H2,1-2H3,(H,35,36,37).
What are the key properties of 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine?
6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine has a molecular weight of 608.69 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-N-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]quinazolin-4-amine is sourced from PubChem (CID 46225666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).