6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide

C24H26ClFN4O3 — CID 71679878

IUPAC6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide
SMILESCC(C)Oc1ncnc2c(NC(=O)c3c(Cl)ccc(CNC(=O)C(C)(C)C)c3F)cccc12
InChIInChI=1S/C24H26ClFN4O3/c1-13(2)33-22-15-7-6-8-17(20(15)28-12-29-22)30-21(31)18-16(25)10-9-14(19(18)26)11-27-23(32)24(3,4)5/h6-10,12-13H,11H2,1-5H3,(H,27,32)(H,30,31)
InChIKeyHAHUPEPMPSTZCU-UHFFFAOYSA-N
MW472.95 g/mol
LogP5.12
Rot. Bonds6

About 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide

6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide (PubChem CID 71679878) has the molecular formula C24H26ClFN4O3 and a molecular weight of 472.95 g/mol. Its IUPAC name is 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide.

Molecular Properties

Compound Name6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide
PubChem CID71679878
Molecular FormulaC24H26ClFN4O3
Molecular Weight472.95 g/mol
Exact Mass472.17
IUPAC Name6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide
SMILESCC(C)Oc1ncnc2c(NC(=O)c3c(Cl)ccc(CNC(=O)C(C)(C)C)c3F)cccc12
InChIInChI=1S/C24H26ClFN4O3/c1-13(2)33-22-15-7-6-8-17(20(15)28-12-29-22)30-21(31)18-16(25)10-9-14(19(18)26)11-27-23(32)24(3,4)5/h6-10,12-13H,11H2,1-5H3,(H,27,32)(H,30,31)
InChIKeyHAHUPEPMPSTZCU-UHFFFAOYSA-N
XLogP5.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide with MolForge

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Related Compounds

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-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide
CID 71679222
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[4-[3-(trifluoromethyl)phenoxy]quinazolin-8-yl]benzamide
CID 71678715
6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide
CID 71569989
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(2,6-dimethyl-4-pyridinyl)indazol-4-yl]benzamide
CID 168968036
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
CID 58483267
N-(4-acetyl-3-ethylquinolin-8-yl)-2,6-dichlorobenzamide
CID 19592898
tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate
CID 90019676
2,6-dichloro-N-(3,4-dichloroquinolin-8-yl)benzamide
CID 139782538
2,6-dichloro-N-[2-methyl-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzofuran-7-yl]benzamide
CID 139721691
2,6-dichloro-N-[4-(3,4-dichlorophenoxy)-3-methylquinolin-8-yl]benzamide
CID 139782456
N-[4-(3-aminopropylamino)quinolin-8-yl]-2,6-dichlorobenzamide
CID 19592896

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide?
The IUPAC name of 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide (CID 71679878) is 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide.
What is the SMILES notation for 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide?
The canonical SMILES for 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide is CC(C)Oc1ncnc2c(NC(=O)c3c(Cl)ccc(CNC(=O)C(C)(C)C)c3F)cccc12.
What is the InChIKey of 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide?
The InChIKey is HAHUPEPMPSTZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O3/c1-13(2)33-22-15-7-6-8-17(20(15)28-12-29-22)30-21(31)18-16(25)10-9-14(19(18)26)11-27-23(32)24(3,4)5/h6-10,12-13H,11H2,1-5H3,(H,27,32)(H,30,31).
What are the key properties of 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide?
6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide has a molecular weight of 472.95 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-(4-propan-2-yloxyquinazolin-8-yl)benzamide is sourced from PubChem (CID 71679878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).