4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide

C35H37F3N6O2 — CID 58829098

IUPAC4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)C(=O)N3CCCC3)C4=CC5=CN=C(N=C5C=C4)NCCN6CCCCC6
InChIInChI=1S/C35H37F3N6O2/c1-23-7-8-25(32(45)41-31-21-27(35(36,37)38)10-11-28(31)33(46)44-16-5-6-17-44)20-29(23)24-9-12-30-26(19-24)22-40-34(42-30)39-13-18-43-14-3-2-4-15-43/h7-12,19-22H,2-6,13-18H2,1H3,(H,41,45)(H,39,40,42)
InChIKeyGVLUMNCQENIQPI-UHFFFAOYSA-N
MW630.70 g/mol
LogP7.00
Rot. Bonds8

About 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58829098) has the molecular formula C35H37F3N6O2 and a molecular weight of 630.70 g/mol. Its IUPAC name is 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58829098
Molecular FormulaC35H37F3N6O2
Molecular Weight630.70 g/mol
Exact Mass630.29
IUPAC Name4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)C(=O)N3CCCC3)C4=CC5=CN=C(N=C5C=C4)NCCN6CCCCC6
InChIInChI=1S/C35H37F3N6O2/c1-23-7-8-25(32(45)41-31-21-27(35(36,37)38)10-11-28(31)33(46)44-16-5-6-17-44)20-29(23)24-9-12-30-26(19-24)22-40-34(42-30)39-13-18-43-14-3-2-4-15-43/h7-12,19-22H,2-6,13-18H2,1H3,(H,41,45)(H,39,40,42)
InChIKeyGVLUMNCQENIQPI-UHFFFAOYSA-N
XLogP7.00
TPSA90.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity1020

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-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 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58829098) is 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide is CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)C(=O)N3CCCC3)C4=CC5=CN=C(N=C5C=C4)NCCN6CCCCC6.
What is the InChIKey of 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GVLUMNCQENIQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O2/c1-23-7-8-25(32(45)41-31-21-27(35(36,37)38)10-11-28(31)33(46)44-16-5-6-17-44)20-29(23)24-9-12-30-26(19-24)22-40-34(42-30)39-13-18-43-14-3-2-4-15-43/h7-12,19-22H,2-6,13-18H2,1H3,(H,41,45)(H,39,40,42).
What are the key properties of 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 630.70 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58829098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).