6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide

C27H23ClF4N6O2 — CID 71679222

IUPAC6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c(Nc4ccc(C(F)(F)F)nc4)ncnc23)c1F
InChIInChI=1S/C27H23ClF4N6O2/c1-26(2,3)25(40)34-11-14-7-9-17(28)20(21(14)29)24(39)38-18-6-4-5-16-22(18)35-13-36-23(16)37-15-8-10-19(33-12-15)27(30,31)32/h4-10,12-13H,11H2,1-3H3,(H,34,40)(H,38,39)(H,35,36,37)
InChIKeyDRUZMRLMBNBZLR-UHFFFAOYSA-N
MW574.97 g/mol
LogP6.49
Rot. Bonds6

About 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide

6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide (PubChem CID 71679222) has the molecular formula C27H23ClF4N6O2 and a molecular weight of 574.97 g/mol. Its IUPAC name is 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide.

Molecular Properties

Compound Name6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide
PubChem CID71679222
Molecular FormulaC27H23ClF4N6O2
Molecular Weight574.97 g/mol
Exact Mass574.15
IUPAC Name6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c(Nc4ccc(C(F)(F)F)nc4)ncnc23)c1F
InChIInChI=1S/C27H23ClF4N6O2/c1-26(2,3)25(40)34-11-14-7-9-17(28)20(21(14)29)24(39)38-18-6-4-5-16-22(18)35-13-36-23(16)37-15-8-10-19(33-12-15)27(30,31)32/h4-10,12-13H,11H2,1-3H3,(H,34,40)(H,38,39)(H,35,36,37)
InChIKeyDRUZMRLMBNBZLR-UHFFFAOYSA-N
XLogP6.49
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.97
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide
CID 71679878
N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide
CID 71680057
6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide
CID 71569989
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide
CID 71678715
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide
CID 168968036
1-(2-chlorophenyl)-3-[4-(3,5-dimethoxyanilino)quinazolin-8-yl]urea
CID 134141090
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[2-(4-fluorophenyl)-4-(methylamino)quinazolin-7-yl]benzamide
CID 177344807
2-bromo-2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 114329026
2,6-dichloro-N-[2-methyl-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzofuran-7-yl]benzamide
CID 139721691
N-(4-acetyl-3-ethylquinolin-8-yl)-2,6-dichlorobenzamide
CID 19592898
2,6-dichloro-N-(3,4-dichloroquinolin-8-yl)benzamide
CID 139782538
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide
CID 89467432

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide?
The IUPAC name of 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide (CID 71679222) is 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide.
What is the SMILES notation for 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide?
The canonical SMILES for 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c(Nc4ccc(C(F)(F)F)nc4)ncnc23)c1F.
What is the InChIKey of 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide?
The InChIKey is DRUZMRLMBNBZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N6O2/c1-26(2,3)25(40)34-11-14-7-9-17(28)20(21(14)29)24(39)38-18-6-4-5-16-22(18)35-13-36-23(16)37-15-8-10-19(33-12-15)27(30,31)32/h4-10,12-13H,11H2,1-3H3,(H,34,40)(H,38,39)(H,35,36,37).
What are the key properties of 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide?
6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide has a molecular weight of 574.97 g/mol, XLogP of 6.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide is sourced from PubChem (CID 71679222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).