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
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C(=O)N2CCCC2)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1
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
MW630.72 g/mol
LogP7.01
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 630.72 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 Weight630.72 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
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C(=O)N2CCCC2)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1
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
XLogP7.01
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58829670
N-cyclopentyl-4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinazolin-6-yl]benzamide
CID 58829888
N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 11563019
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]quinazolin-6-yl]-4-methylbenzamide
CID 121255678
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 58830060
N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 15991575
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
CID 176903594
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[5-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
CID 58829986
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132
N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide
CID 58829472
3-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 69465278
3-(2-aminoquinazolin-6-yl)-N-[2-fluoro-3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 11606287

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 Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C(=O)N2CCCC2)cc1-c1ccc2nc(NCCN3CCCCC3)ncc2c1.
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 630.72 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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).