N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide

C24H27ClFN5O2 — CID 71680057

IUPACN-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c(NC(C)(C)C)ncnc23)c1F
InChIInChI=1S/C24H27ClFN5O2/c1-13(2)22(32)27-11-14-9-10-16(25)18(19(14)26)23(33)30-17-8-6-7-15-20(17)28-12-29-21(15)31-24(3,4)5/h6-10,12-13H,11H2,1-5H3,(H,27,32)(H,30,33)(H,28,29,31)
InChIKeyDTCCNBBMKDXQOT-UHFFFAOYSA-N
MW471.96 g/mol
LogP5.16
Rot. Bonds6

About N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide

N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide (PubChem CID 71680057) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 g/mol. Its IUPAC name is N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide
PubChem CID71680057
Molecular FormulaC24H27ClFN5O2
Molecular Weight471.96 g/mol
Exact Mass471.18
IUPAC NameN-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c(NC(C)(C)C)ncnc23)c1F
InChIInChI=1S/C24H27ClFN5O2/c1-13(2)22(32)27-11-14-9-10-16(25)18(19(14)26)23(33)30-17-8-6-7-15-20(17)28-12-29-21(15)31-24(3,4)5/h6-10,12-13H,11H2,1-5H3,(H,27,32)(H,30,33)(H,28,29,31)
InChIKeyDTCCNBBMKDXQOT-UHFFFAOYSA-N
XLogP5.16
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.96
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide with MolForge

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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
6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide
CID 71679222
N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide
CID 129091550
N-[(3-carbamimidoyl-4-chloro-2-fluorophenyl)methyl]-2-methylpropanamide;hydrochloride
CID 135319921
2,6-dichloro-N-[2-methyl-3-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1-benzofuran-7-yl]benzamide
CID 139721691
N-[4-(3-aminopropylamino)quinolin-8-yl]-2,6-dichlorobenzamide
CID 19592896
N-(4-acetyl-3-ethylquinolin-8-yl)-2,6-dichlorobenzamide
CID 19592898
2,6-dichloro-N-(3-methyl-4-pyrimidin-2-ylsulfanylquinolin-8-yl)benzamide
CID 19592443
2,6-dichloro-N-(3,4-dichloroquinolin-8-yl)benzamide
CID 139782538
N-(5-bromoquinolin-8-yl)-2,6-dichlorobenzamide
CID 35286890
N-(5-chloroquinolin-8-yl)-2-[(4-methoxyphenyl)methyl]-6-methylbenzamide
CID 122390002
2,6-dichloro-N-[4-[(dimethylamino)methyl]-3-ethylquinolin-8-yl]benzamide
CID 19592923

Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide?
The IUPAC name of N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide (CID 71680057) is N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide.
What is the SMILES notation for N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide?
The canonical SMILES for N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide is CC(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c(NC(C)(C)C)ncnc23)c1F.
What is the InChIKey of N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide?
The InChIKey is DTCCNBBMKDXQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O2/c1-13(2)22(32)27-11-14-9-10-16(25)18(19(14)26)23(33)30-17-8-6-7-15-20(17)28-12-29-21(15)31-24(3,4)5/h6-10,12-13H,11H2,1-5H3,(H,27,32)(H,30,33)(H,28,29,31).
What are the key properties of N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide?
N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide has a molecular weight of 471.96 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylamino)quinazolin-8-yl]-6-chloro-2-fluoro-3-[(2-methylpropanoylamino)methyl]benzamide is sourced from PubChem (CID 71680057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).