N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

C22H23BrF2N4O2 — CID 21081997

IUPACN-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
SMILESCOc1cc2c(N(Br)c3c(F)cccc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C22H23BrF2N4O2/c1-28-8-6-14(7-9-28)12-31-20-11-18-15(10-19(20)30-2)22(27-13-26-18)29(23)21-16(24)4-3-5-17(21)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3
InChIKeyDBXRNMGUDSQSFU-UHFFFAOYSA-N
MW493.35 g/mol
LogP5.09
Rot. Bonds6

About N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine

N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (PubChem CID 21081997) has the molecular formula C22H23BrF2N4O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
PubChem CID21081997
Molecular FormulaC22H23BrF2N4O2
Molecular Weight493.35 g/mol
Exact Mass492.10
IUPAC NameN-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
SMILESCOc1cc2c(N(Br)c3c(F)cccc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C22H23BrF2N4O2/c1-28-8-6-14(7-9-28)12-31-20-11-18-15(10-19(20)30-2)22(27-13-26-18)29(23)21-16(24)4-3-5-17(21)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3
InChIKeyDBXRNMGUDSQSFU-UHFFFAOYSA-N
XLogP5.09
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-4-(3-methylphenoxy)-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline
CID 143865456
N-[3-bromo-4-(2-fluorophenoxy)phenyl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 166515235
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]formamide
CID 146180749
N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5330175
N-cyclopenta[b]pyran-5-yl-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 68738104
1-(2-bromophenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]sulfanylurea
CID 87714502
2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine
CID 22243855
N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide
CID 134566631
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[1-(2-methoxyethyl)piperidin-4-yl]methoxy]quinazolin-4-amine
CID 10391639
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]furan-3-carboxamide
CID 166515218
5-benzyl-2-[4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]piperazin-1-yl]-1,3-diazinan-4-one
CID 146047904
4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68530871

Frequently Asked Questions

What is the IUPAC name of N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The IUPAC name of N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (CID 21081997) is N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine.
What is the SMILES notation for N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The canonical SMILES for N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine is COc1cc2c(N(Br)c3c(F)cccc3F)ncnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The InChIKey is DBXRNMGUDSQSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N4O2/c1-28-8-6-14(7-9-28)12-31-20-11-18-15(10-19(20)30-2)22(27-13-26-18)29(23)21-16(24)4-3-5-17(21)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3.
What are the key properties of N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine has a molecular weight of 493.35 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine is sourced from PubChem (CID 21081997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).