4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide

C23H17ClF2N6O — CID 72714854

IUPAC4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4cc(F)c(Cl)cc4n3)C2)cc1F
InChIInChI=1S/C23H17ClF2N6O/c1-27-22(33)15-3-2-12(6-17(15)25)20-21(29-5-4-28-20)14-10-32(11-14)23-30-9-13-7-18(26)16(24)8-19(13)31-23/h2-9,14H,10-11H2,1H3,(H,27,33)
InChIKeyBTTPLKWZTJDMBV-UHFFFAOYSA-N
MW466.88 g/mol
LogP3.98
Rot. Bonds4

About 4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide

4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide (PubChem CID 72714854) has the molecular formula C23H17ClF2N6O and a molecular weight of 466.88 g/mol. Its IUPAC name is 4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide
PubChem CID72714854
Molecular FormulaC23H17ClF2N6O
Molecular Weight466.88 g/mol
Exact Mass466.11
IUPAC Name4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4cc(F)c(Cl)cc4n3)C2)cc1F
InChIInChI=1S/C23H17ClF2N6O/c1-27-22(33)15-3-2-12(6-17(15)25)20-21(29-5-4-28-20)14-10-32(11-14)23-30-9-13-7-18(26)16(24)8-19(13)31-23/h2-9,14H,10-11H2,1H3,(H,27,33)
InChIKeyBTTPLKWZTJDMBV-UHFFFAOYSA-N
XLogP3.98
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide (CID 72714854) is 4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4cc(F)c(Cl)cc4n3)C2)cc1F.
What is the InChIKey of 4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is BTTPLKWZTJDMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N6O/c1-27-22(33)15-3-2-12(6-17(15)25)20-21(29-5-4-28-20)14-10-32(11-14)23-30-9-13-7-18(26)16(24)8-19(13)31-23/h2-9,14H,10-11H2,1H3,(H,27,33).
What are the key properties of 4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide?
4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 466.88 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 72714854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).