5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

C29H29F3N6O2 — CID 58829835

IUPAC5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(-c2ccc3nc(N)ncc3c2)cc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H29F3N6O2/c1-37-7-9-38(10-8-37)17-18-11-22(29(30,31)32)15-23(12-18)35-27(39)24-14-20(4-6-26(24)40-2)19-3-5-25-21(13-19)16-34-28(33)36-25/h3-6,11-16H,7-10,17H2,1-2H3,(H,35,39)(H2,33,34,36)
InChIKeyZGRNKKYNKPNMCO-UHFFFAOYSA-N
MW550.59 g/mol
LogP4.91
Rot. Bonds6

About 5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58829835) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58829835
Molecular FormulaC29H29F3N6O2
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC Name5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(-c2ccc3nc(N)ncc3c2)cc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H29F3N6O2/c1-37-7-9-38(10-8-37)17-18-11-22(29(30,31)32)15-23(12-18)35-27(39)24-14-20(4-6-26(24)40-2)19-3-5-25-21(13-19)16-34-28(33)36-25/h3-6,11-16H,7-10,17H2,1-2H3,(H,35,39)(H2,33,34,36)
InChIKeyZGRNKKYNKPNMCO-UHFFFAOYSA-N
XLogP4.91
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide 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 5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58829835) is 5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is COc1ccc(-c2ccc3nc(N)ncc3c2)cc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZGRNKKYNKPNMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-37-7-9-38(10-8-37)17-18-11-22(29(30,31)32)15-23(12-18)35-27(39)24-14-20(4-6-26(24)40-2)19-3-5-25-21(13-19)16-34-28(33)36-25/h3-6,11-16H,7-10,17H2,1-2H3,(H,35,39)(H2,33,34,36).
What are the key properties of 5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 550.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoquinazolin-6-yl)-2-methoxy-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58829835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).