4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide

C23H27FN6O2 — CID 166636215

IUPAC4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide
SMILESCc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1NC(=O)c1cccc2c(N)ncnc12
InChIInChI=1S/C23H27FN6O2/c1-13-10-16(24)18(30-22(32)26-9-8-23(2,3)4)11-17(13)29-21(31)15-7-5-6-14-19(15)27-12-28-20(14)25/h5-7,10-12H,8-9H2,1-4H3,(H,29,31)(H2,25,27,28)(H2,26,30,32)
InChIKeyGPXRGFFOQDIYEY-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.47
Rot. Bonds5

About 4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide

4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide (PubChem CID 166636215) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide
PubChem CID166636215
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide
SMILESCc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1NC(=O)c1cccc2c(N)ncnc12
InChIInChI=1S/C23H27FN6O2/c1-13-10-16(24)18(30-22(32)26-9-8-23(2,3)4)11-17(13)29-21(31)15-7-5-6-14-19(15)27-12-28-20(14)25/h5-7,10-12H,8-9H2,1-4H3,(H,29,31)(H2,25,27,28)(H2,26,30,32)
InChIKeyGPXRGFFOQDIYEY-UHFFFAOYSA-N
XLogP4.47
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide
CID 66763327
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one
CID 24812717
Unii-zsa4DW7ldj
CID 53354771
Type II inhibitor, 2
CID 11518032
N-(2-Methoxyethyl)-4-[(6-Pyridin-4-Ylquinazolin-2-Yl)amino]benzamide
CID 24891645
2-[5-Chloro-2-(1-ethyl-5,5-dimethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino)-pyrimidin-4-ylamino]-3-fluoro-N-methyl-benzamide
CID 50942314

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide (CID 166636215) is 4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide is Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1NC(=O)c1cccc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide?
The InChIKey is GPXRGFFOQDIYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-13-10-16(24)18(30-22(32)26-9-8-23(2,3)4)11-17(13)29-21(31)15-7-5-6-14-19(15)27-12-28-20(14)25/h5-7,10-12H,8-9H2,1-4H3,(H,29,31)(H2,25,27,28)(H2,26,30,32).
What are the key properties of 4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide?
4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-(3,3-dimethylbutylcarbamoylamino)-4-fluoro-2-methylphenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 166636215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).