8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine

C17H15BrFN7O — CID 178009365

IUPAC8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine
SMILESCc1nn(C)c2cnc(C(C)Oc3cc(F)c(Br)c4ncnc(N)c34)nc12
InChIInChI=1S/C17H15BrFN7O/c1-7-14-10(26(3)25-7)5-21-17(24-14)8(2)27-11-4-9(19)13(18)15-12(11)16(20)23-6-22-15/h4-6,8H,1-3H3,(H2,20,22,23)
InChIKeyUEKIUXHDNUTWFP-UHFFFAOYSA-N
MW432.26 g/mol
LogP3.24
Rot. Bonds3

About 8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine

8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine (PubChem CID 178009365) has the molecular formula C17H15BrFN7O and a molecular weight of 432.26 g/mol. Its IUPAC name is 8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine.

Molecular Properties

Compound Name8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine
PubChem CID178009365
Molecular FormulaC17H15BrFN7O
Molecular Weight432.26 g/mol
Exact Mass431.05
IUPAC Name8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine
SMILESCc1nn(C)c2cnc(C(C)Oc3cc(F)c(Br)c4ncnc(N)c34)nc12
InChIInChI=1S/C17H15BrFN7O/c1-7-14-10(26(3)25-7)5-21-17(24-14)8(2)27-11-4-9(19)13(18)15-12(11)16(20)23-6-22-15/h4-6,8H,1-3H3,(H2,20,22,23)
InChIKeyUEKIUXHDNUTWFP-UHFFFAOYSA-N
XLogP3.24
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine?
The IUPAC name of 8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine (CID 178009365) is 8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine.
What is the SMILES notation for 8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine?
The canonical SMILES for 8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine is Cc1nn(C)c2cnc(C(C)Oc3cc(F)c(Br)c4ncnc(N)c34)nc12.
What is the InChIKey of 8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine?
The InChIKey is UEKIUXHDNUTWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN7O/c1-7-14-10(26(3)25-7)5-21-17(24-14)8(2)27-11-4-9(19)13(18)15-12(11)16(20)23-6-22-15/h4-6,8H,1-3H3,(H2,20,22,23).
What are the key properties of 8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine?
8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine has a molecular weight of 432.26 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-[1-(1,3-dimethylpyrazolo[4,3-d]pyrimidin-5-yl)ethoxy]-7-fluoroquinazolin-4-amine is sourced from PubChem (CID 178009365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).