6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine

C26H22FN7O4S — CID 157047084

IUPAC6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine
SMILESCOc1ncc(-c2csc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CNC6)cc45)c(F)c3)n2)cn1
InChIInChI=1S/C26H22FN7O4S/c1-35-22-7-20-17(6-23(22)37-16-10-28-11-16)24(32-13-31-20)33-19-4-3-15(5-18(19)27)38-26-34-21(12-39-26)14-8-29-25(36-2)30-9-14/h3-9,12-13,16,28H,10-11H2,1-2H3,(H,31,32,33)
InChIKeyBBPUWMUWMBMUHC-UHFFFAOYSA-N
MW547.57 g/mol
LogP4.59
Rot. Bonds9

About 6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine

6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine (PubChem CID 157047084) has the molecular formula C26H22FN7O4S and a molecular weight of 547.57 g/mol. Its IUPAC name is 6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine
PubChem CID157047084
Molecular FormulaC26H22FN7O4S
Molecular Weight547.57 g/mol
Exact Mass547.14
IUPAC Name6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine
SMILESCOc1ncc(-c2csc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CNC6)cc45)c(F)c3)n2)cn1
InChIInChI=1S/C26H22FN7O4S/c1-35-22-7-20-17(6-23(22)37-16-10-28-11-16)24(32-13-31-20)33-19-4-3-15(5-18(19)27)38-26-34-21(12-39-26)14-8-29-25(36-2)30-9-14/h3-9,12-13,16,28H,10-11H2,1-2H3,(H,31,32,33)
InChIKeyBBPUWMUWMBMUHC-UHFFFAOYSA-N
XLogP4.59
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine (CID 157047084) is 6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine is COc1ncc(-c2csc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CNC6)cc45)c(F)c3)n2)cn1.
What is the InChIKey of 6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine?
The InChIKey is BBPUWMUWMBMUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O4S/c1-35-22-7-20-17(6-23(22)37-16-10-28-11-16)24(32-13-31-20)33-19-4-3-15(5-18(19)27)38-26-34-21(12-39-26)14-8-29-25(36-2)30-9-14/h3-9,12-13,16,28H,10-11H2,1-2H3,(H,31,32,33).
What are the key properties of 6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine?
6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine has a molecular weight of 547.57 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-yloxy)-N-[2-fluoro-4-[[4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]phenyl]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 157047084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).