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

C22H23BrF2N4O2 — CID 5329046

IUPACN-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C22H23BrF2N4O2/c1-29-5-3-13(4-6-29)11-31-20-10-18-15(9-19(20)30-2)22(27-12-26-18)28-21-16(24)7-14(23)8-17(21)25/h7-10,12-13H,3-6,11H2,1-2H3,(H,26,27,28)
InChIKeyKIWKXIDEBINNAK-UHFFFAOYSA-N
MW493.35 g/mol
LogP5.14
Rot. Bonds6

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

N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (PubChem CID 5329046) has the molecular formula C22H23BrF2N4O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
PubChem CID5329046
Molecular FormulaC22H23BrF2N4O2
Molecular Weight493.35 g/mol
Exact Mass492.10
IUPAC NameN-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C22H23BrF2N4O2/c1-29-5-3-13(4-6-29)11-31-20-10-18-15(9-19(20)30-2)22(27-12-26-18)28-21-16(24)7-14(23)8-17(21)25/h7-10,12-13H,3-6,11H2,1-2H3,(H,26,27,28)
InChIKeyKIWKXIDEBINNAK-UHFFFAOYSA-N
XLogP5.14
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The IUPAC name of N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine (CID 5329046) is N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine.
What is the SMILES notation for N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The canonical SMILES for N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine is COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
The InChIKey is KIWKXIDEBINNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N4O2/c1-29-5-3-13(4-6-29)11-31-20-10-18-15(9-19(20)30-2)22(27-12-26-18)28-21-16(24)7-14(23)8-17(21)25/h7-10,12-13H,3-6,11H2,1-2H3,(H,26,27,28).
What are the key properties of N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine?
N-(4-bromo-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 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine is sourced from PubChem (CID 5329046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).