2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide

C26H22ClF3N6O3 — CID 177344937

IUPAC2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
SMILESCNc1nc(-c2ccc(C(F)(F)F)nc2)nc2cc(NC(=O)c3cc(CNC(=O)COC)ccc3Cl)ccc12
InChIInChI=1S/C26H22ClF3N6O3/c1-31-24-17-6-5-16(10-20(17)35-23(36-24)15-4-8-21(32-12-15)26(28,29)30)34-25(38)18-9-14(3-7-19(18)27)11-33-22(37)13-39-2/h3-10,12H,11,13H2,1-2H3,(H,33,37)(H,34,38)(H,31,35,36)
InChIKeyKLRLBTFXOGPKRV-UHFFFAOYSA-N
MW558.95 g/mol
LogP4.92
Rot. Bonds8

About 2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide

2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide (PubChem CID 177344937) has the molecular formula C26H22ClF3N6O3 and a molecular weight of 558.95 g/mol. Its IUPAC name is 2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
PubChem CID177344937
Molecular FormulaC26H22ClF3N6O3
Molecular Weight558.95 g/mol
Exact Mass558.14
IUPAC Name2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
SMILESCNc1nc(-c2ccc(C(F)(F)F)nc2)nc2cc(NC(=O)c3cc(CNC(=O)COC)ccc3Cl)ccc12
InChIInChI=1S/C26H22ClF3N6O3/c1-31-24-17-6-5-16(10-20(17)35-23(36-24)15-4-8-21(32-12-15)26(28,29)30)34-25(38)18-9-14(3-7-19(18)27)11-33-22(37)13-39-2/h3-10,12H,11,13H2,1-2H3,(H,33,37)(H,34,38)(H,31,35,36)
InChIKeyKLRLBTFXOGPKRV-UHFFFAOYSA-N
XLogP4.92
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.95
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(6-methoxy-3-pyridinyl)-4-(methylamino)quinazolin-7-yl]benzamide
CID 177344655
2-chloro-N-[2-(3,4-dichlorophenyl)-4-(methylamino)quinazolin-7-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 177344673
2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]-5-[(3,3,3-trifluoropropanoylamino)methyl]benzamide
CID 177344641
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-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide
CID 177344804
N-[4-(azetidin-1-yl)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 177344827
2-chloro-5-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]-N-[4-(methylamino)-2-[3-(trifluoromethoxy)phenyl]quinazolin-7-yl]benzamide
CID 177344777
5-(aminomethyl)-2-chloro-N-[4-(methylamino)-2-[3-(trifluoromethyl)phenyl]quinazolin-7-yl]benzamide
CID 177344616
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-[(3,3-dimethylbutanoylamino)methyl]-N-[4-(methylamino)-2-(2-methylphenyl)quinazolin-7-yl]benzamide
CID 177344824
N-[4-(azetidin-1-yl)-2-(2-fluorophenyl)quinazolin-7-yl]-2-chloro-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 177344951
5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-(methylamino)-2-[5-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]-2-(trifluoromethyl)benzamide
CID 177344715

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide?
The IUPAC name of 2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide (CID 177344937) is 2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide?
The canonical SMILES for 2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide is CNc1nc(-c2ccc(C(F)(F)F)nc2)nc2cc(NC(=O)c3cc(CNC(=O)COC)ccc3Cl)ccc12.
What is the InChIKey of 2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide?
The InChIKey is KLRLBTFXOGPKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O3/c1-31-24-17-6-5-16(10-20(17)35-23(36-24)15-4-8-21(32-12-15)26(28,29)30)34-25(38)18-9-14(3-7-19(18)27)11-33-22(37)13-39-2/h3-10,12H,11,13H2,1-2H3,(H,33,37)(H,34,38)(H,31,35,36).
What are the key properties of 2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide?
2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide has a molecular weight of 558.95 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(2-methoxyacetyl)amino]methyl]-N-[4-(methylamino)-2-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-7-yl]benzamide is sourced from PubChem (CID 177344937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).