3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride

C32H36Cl2F3N5O4 — CID 146018965

About 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride

3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride (PubChem CID 146018965) has the molecular formula C32H36Cl2F3N5O4 and a molecular weight of 682.57 g/mol. Its IUPAC name is 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride.

Molecular Properties

• Compound Name: 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride
• PubChem CID: 146018965
• Molecular Formula: C32H36Cl2F3N5O4
• Molecular Weight: 682.57 g/mol
• Exact Mass: 681.21
• IUPAC Name: 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride
• SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1.Cl.Cl
• InChI: InChI=1S/C32H34F3N5O4.2ClH/c1-5-39-10-12-40(13-11-39)18-22-8-9-23(15-25(22)32(33,34)35)38-30(41)21-7-6-20(2)27(14-21)44-31-24-16-28(42-3)29(43-4)17-26(24)36-19-37-31;;/h6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,38,41);2*1H
• InChIKey: WLZPBFIIZXYWTD-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.57
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride?

The IUPAC name of 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride (CID 146018965) is 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride.

What is the SMILES notation for 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride?

The canonical SMILES for 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1.Cl.Cl.

What is the InChIKey of 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride?

The InChIKey is WLZPBFIIZXYWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O4.2ClH/c1-5-39-10-12-40(13-11-39)18-22-8-9-23(15-25(22)32(33,34)35)38-30(41)21-7-6-20(2)27(14-21)44-31-24-16-28(42-3)29(43-4)17-26(24)36-19-37-31;;/h6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,38,41);2*1H.

What are the key properties of 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride?

3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride has a molecular weight of 682.57 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;dihydrochloride is sourced from PubChem (CID 146018965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).