N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine

C22H24BrFN4O — CID 58264300

IUPACN-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine
SMILES[2H]C([2H])(Oc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1C)C1CCN(C)CC1
InChIInChI=1S/C22H24BrFN4O/c1-14-9-17-20(11-21(14)29-12-15-5-7-28(2)8-6-15)25-13-26-22(17)27-19-4-3-16(23)10-18(19)24/h3-4,9-11,13,15H,5-8,12H2,1-2H3,(H,25,26,27)/i12D2
InChIKeyHHXNFVOVAOZPLV-XUWBISKJSA-N
MW461.38 g/mol
LogP5.30
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine

N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine (PubChem CID 58264300) has the molecular formula C22H24BrFN4O and a molecular weight of 461.38 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine
PubChem CID58264300
Molecular FormulaC22H24BrFN4O
Molecular Weight461.38 g/mol
Exact Mass460.12
IUPAC NameN-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine
SMILES[2H]C([2H])(Oc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1C)C1CCN(C)CC1
InChIInChI=1S/C22H24BrFN4O/c1-14-9-17-20(11-21(14)29-12-15-5-7-28(2)8-6-15)25-13-26-22(17)27-19-4-3-16(23)10-18(19)24/h3-4,9-11,13,15H,5-8,12H2,1-2H3,(H,25,26,27)/i12D2
InChIKeyHHXNFVOVAOZPLV-XUWBISKJSA-N
XLogP5.30
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.38
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromo-2-fluoroanilino)-6-methylquinazolin-7-ol;N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine;N-(4-bromo-2-fluorophenyl)-7-[dideuterio(piperidin-4-yl)methoxy]-6-methylquinazolin-4-amine;tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methylquinazolin-7-yl]oxy-dideuteriomethyl]piperidine-1-carboxylate;tert-butyl 4-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate;dichloromethane
CID 157097010
N-(4-bromo-2-fluorophenyl)-6-methyl-7-phenylmethoxyquinazolin-4-amine
CID 141288058
4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68530871
4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69101080
[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol
CID 91054540
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]formamide
CID 146180749
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-1-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 66608879
4-[[4-(4-bromo-2-fluoroanilino)-6-(trihydroxymethoxy)quinazolin-7-yl]oxy-dihydroxymethyl]-1-methylpiperidine-3,3,4,5,5-pentol
CID 91426371
7-(2-aminoethoxy)-4-N-(4-bromo-2-fluorophenyl)quinazoline-4,6-diamine
CID 69100345
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
4-N-(4-bromo-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 90746816
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine (CID 58264300) is N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine is [2H]C([2H])(Oc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1C)C1CCN(C)CC1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine?
The InChIKey is HHXNFVOVAOZPLV-XUWBISKJSA-N. The full InChI is InChI=1S/C22H24BrFN4O/c1-14-9-17-20(11-21(14)29-12-15-5-7-28(2)8-6-15)25-13-26-22(17)27-19-4-3-16(23)10-18(19)24/h3-4,9-11,13,15H,5-8,12H2,1-2H3,(H,25,26,27)/i12D2.
What are the key properties of N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine?
N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine has a molecular weight of 461.38 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-7-[dideuterio-(1-methylpiperidin-4-yl)methoxy]-6-methylquinazolin-4-amine is sourced from PubChem (CID 58264300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).