N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine

C21H21BrF2N4O2 — CID 5329051

IUPACN-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCNCC1
InChIInChI=1S/C21H21BrF2N4O2/c1-29-18-8-14-17(9-19(18)30-10-12-2-4-25-5-3-12)26-11-27-21(14)28-20-15(23)6-13(22)7-16(20)24/h6-9,11-12,25H,2-5,10H2,1H3,(H,26,27,28)
InChIKeyPBESGEKOQIKSKI-UHFFFAOYSA-N
MW479.33 g/mol
LogP4.80
Rot. Bonds6

About N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine

N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine (PubChem CID 5329051) has the molecular formula C21H21BrF2N4O2 and a molecular weight of 479.33 g/mol. Its IUPAC name is N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
PubChem CID5329051
Molecular FormulaC21H21BrF2N4O2
Molecular Weight479.33 g/mol
Exact Mass478.08
IUPAC NameN-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
SMILESCOc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCNCC1
InChIInChI=1S/C21H21BrF2N4O2/c1-29-18-8-14-17(9-19(18)30-10-12-2-4-25-5-3-12)26-11-27-21(14)28-20-15(23)6-13(22)7-16(20)24/h6-9,11-12,25H,2-5,10H2,1H3,(H,26,27,28)
InChIKeyPBESGEKOQIKSKI-UHFFFAOYSA-N
XLogP4.80
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.80
H-Bond Donors ≤ 52
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-(piperidin-4-ylmethoxy)quinazolin-4-amine?
The IUPAC name of N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine (CID 5329051) is N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine.
What is the SMILES notation for N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine?
The canonical SMILES for N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine is COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCNCC1.
What is the InChIKey of N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine?
The InChIKey is PBESGEKOQIKSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N4O2/c1-29-18-8-14-17(9-19(18)30-10-12-2-4-25-5-3-12)26-11-27-21(14)28-20-15(23)6-13(22)7-16(20)24/h6-9,11-12,25H,2-5,10H2,1H3,(H,26,27,28).
What are the key properties of N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine?
N-(4-bromo-2,6-difluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine has a molecular weight of 479.33 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 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-(piperidin-4-ylmethoxy)quinazolin-4-amine is sourced from PubChem (CID 5329051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).