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

C23H18ClFN6O — CID 72714852

IUPAC4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4ccc(Cl)cc4n3)C2)cc1F
InChIInChI=1S/C23H18ClFN6O/c1-26-22(32)17-5-3-13(8-18(17)25)20-21(28-7-6-27-20)15-11-31(12-15)23-29-10-14-2-4-16(24)9-19(14)30-23/h2-10,15H,11-12H2,1H3,(H,26,32)
InChIKeyMLXZHNCPMBZZCF-UHFFFAOYSA-N
MW448.89 g/mol
LogP3.84
Rot. Bonds4

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

4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide (PubChem CID 72714852) has the molecular formula C23H18ClFN6O and a molecular weight of 448.89 g/mol. Its IUPAC name is 4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide
PubChem CID72714852
Molecular FormulaC23H18ClFN6O
Molecular Weight448.89 g/mol
Exact Mass448.12
IUPAC Name4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4ccc(Cl)cc4n3)C2)cc1F
InChIInChI=1S/C23H18ClFN6O/c1-26-22(32)17-5-3-13(8-18(17)25)20-21(28-7-6-27-20)15-11-31(12-15)23-29-10-14-2-4-16(24)9-19(14)30-23/h2-10,15H,11-12H2,1H3,(H,26,32)
InChIKeyMLXZHNCPMBZZCF-UHFFFAOYSA-N
XLogP3.84
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 53.84
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-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide (CID 72714852) is 4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4ccc(Cl)cc4n3)C2)cc1F.
What is the InChIKey of 4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is MLXZHNCPMBZZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O/c1-26-22(32)17-5-3-13(8-18(17)25)20-21(28-7-6-27-20)15-11-31(12-15)23-29-10-14-2-4-16(24)9-19(14)30-23/h2-10,15H,11-12H2,1H3,(H,26,32).
What are the key properties of 4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide?
4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 448.89 g/mol, XLogP of 3.84, 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-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 72714852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).