6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine

C26H22ClFN8O4 — CID 157047057

IUPAC6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine
SMILESCOc1ncc(-n2ccc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CNC6)cc45)c(F)c3Cl)n2)cn1
InChIInChI=1S/C26H22ClFN8O4/c1-37-20-8-18-16(7-21(20)39-15-11-29-12-15)25(33-13-32-18)34-17-3-4-19(23(27)24(17)28)40-22-5-6-36(35-22)14-9-30-26(38-2)31-10-14/h3-10,13,15,29H,11-12H2,1-2H3,(H,32,33,34)
InChIKeyOMUKBPQTMRMMSV-UHFFFAOYSA-N
MW564.97 g/mol
LogP4.30
Rot. Bonds9

About 6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine

6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine (PubChem CID 157047057) has the molecular formula C26H22ClFN8O4 and a molecular weight of 564.97 g/mol. Its IUPAC name is 6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine
PubChem CID157047057
Molecular FormulaC26H22ClFN8O4
Molecular Weight564.97 g/mol
Exact Mass564.14
IUPAC Name6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine
SMILESCOc1ncc(-n2ccc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CNC6)cc45)c(F)c3Cl)n2)cn1
InChIInChI=1S/C26H22ClFN8O4/c1-37-20-8-18-16(7-21(20)39-15-11-29-12-15)25(33-13-32-18)34-17-3-4-19(23(27)24(17)28)40-22-5-6-36(35-22)14-9-30-26(38-2)31-10-14/h3-10,13,15,29H,11-12H2,1-2H3,(H,32,33,34)
InChIKeyOMUKBPQTMRMMSV-UHFFFAOYSA-N
XLogP4.30
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.97
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine?
The IUPAC name of 6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine (CID 157047057) is 6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine?
The canonical SMILES for 6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine is COc1ncc(-n2ccc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CNC6)cc45)c(F)c3Cl)n2)cn1.
What is the InChIKey of 6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine?
The InChIKey is OMUKBPQTMRMMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN8O4/c1-37-20-8-18-16(7-21(20)39-15-11-29-12-15)25(33-13-32-18)34-17-3-4-19(23(27)24(17)28)40-22-5-6-36(35-22)14-9-30-26(38-2)31-10-14/h3-10,13,15,29H,11-12H2,1-2H3,(H,32,33,34).
What are the key properties of 6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine?
6-(azetidin-3-yloxy)-N-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine has a molecular weight of 564.97 g/mol, XLogP of 4.30, 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-[3-chloro-2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyphenyl]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 157047057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).