5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide

C24H19ClF3N5O — CID 177344616

IUPAC5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide
SMILESCNc1nc(-c2cccc(C(F)(F)F)c2)nc2cc(NC(=O)c3cc(CN)ccc3Cl)ccc12
InChIInChI=1S/C24H19ClF3N5O/c1-30-22-17-7-6-16(31-23(34)18-9-13(12-29)5-8-19(18)25)11-20(17)32-21(33-22)14-3-2-4-15(10-14)24(26,27)28/h2-11H,12,29H2,1H3,(H,31,34)(H,30,32,33)
InChIKeyUHKCYVUPRKBBAY-UHFFFAOYSA-N
MW485.90 g/mol
LogP5.72
Rot. Bonds5

About 5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide

5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide (PubChem CID 177344616) has the molecular formula C24H19ClF3N5O and a molecular weight of 485.90 g/mol. Its IUPAC name is 5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide
PubChem CID177344616
Molecular FormulaC24H19ClF3N5O
Molecular Weight485.90 g/mol
Exact Mass485.12
IUPAC Name5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide
SMILESCNc1nc(-c2cccc(C(F)(F)F)c2)nc2cc(NC(=O)c3cc(CN)ccc3Cl)ccc12
InChIInChI=1S/C24H19ClF3N5O/c1-30-22-17-7-6-16(31-23(34)18-9-13(12-29)5-8-19(18)25)11-20(17)32-21(33-22)14-3-2-4-15(10-14)24(26,27)28/h2-11H,12,29H2,1H3,(H,31,34)(H,30,32,33)
InChIKeyUHKCYVUPRKBBAY-UHFFFAOYSA-N
XLogP5.72
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.90
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide
CID 177344641
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344804
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-phenylquinazolin-7-yl]benzamide
CID 177344929
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide
CID 177344777
2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344673
N-[4-(azetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344831
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(methylamino)quinazolin-7-yl]benzamide;hydrochloride
CID 177344918
2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344937
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(3-methoxyazetidin-1-yl)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide;hydrochloride
CID 177344920
4-N-methyl-2-[3-(trifluoromethyl)phenyl]quinazoline-4,7-diamine
CID 177344810
5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide
CID 177344715
2-chloro-5-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide
CID 177344824

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide?
The IUPAC name of 5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide (CID 177344616) is 5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide.
What is the SMILES notation for 5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide?
The canonical SMILES for 5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide is CNc1nc(-c2cccc(C(F)(F)F)c2)nc2cc(NC(=O)c3cc(CN)ccc3Cl)ccc12.
What is the InChIKey of 5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide?
The InChIKey is UHKCYVUPRKBBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O/c1-30-22-17-7-6-16(31-23(34)18-9-13(12-29)5-8-19(18)25)11-20(17)32-21(33-22)14-3-2-4-15(10-14)24(26,27)28/h2-11H,12,29H2,1H3,(H,31,34)(H,30,32,33).
What are the key properties of 5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide?
5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide has a molecular weight of 485.90 g/mol, XLogP of 5.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide is sourced from PubChem (CID 177344616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).