4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide

C24H18F4N6OS — CID 11613221

IUPAC4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2cc(N3CCC3)ncn2)cc1
InChIInChI=1S/C24H18F4N6OS/c25-21-16(3-1-4-17(21)24(26,27)28)18-12-36-23(32-18)33-22(35)14-5-7-15(8-6-14)31-19-11-20(30-13-29-19)34-9-2-10-34/h1,3-8,11-13H,2,9-10H2,(H,29,30,31)(H,32,33,35)
InChIKeyBIXPZICKNFMWJX-UHFFFAOYSA-N
MW514.51 g/mol
LogP5.96
Rot. Bonds6

About 4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide

4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 11613221) has the molecular formula C24H18F4N6OS and a molecular weight of 514.51 g/mol. Its IUPAC name is 4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
PubChem CID11613221
Molecular FormulaC24H18F4N6OS
Molecular Weight514.51 g/mol
Exact Mass514.12
IUPAC Name4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2cc(N3CCC3)ncn2)cc1
InChIInChI=1S/C24H18F4N6OS/c25-21-16(3-1-4-17(21)24(26,27)28)18-12-36-23(32-18)33-22(35)14-5-7-15(8-6-14)31-19-11-20(30-13-29-19)34-9-2-10-34/h1,3-8,11-13H,2,9-10H2,(H,29,30,31)(H,32,33,35)
InChIKeyBIXPZICKNFMWJX-UHFFFAOYSA-N
XLogP5.96
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide (CID 11613221) is 4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2cc(N3CCC3)ncn2)cc1.
What is the InChIKey of 4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is BIXPZICKNFMWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N6OS/c25-21-16(3-1-4-17(21)24(26,27)28)18-12-36-23(32-18)33-22(35)14-5-7-15(8-6-14)31-19-11-20(30-13-29-19)34-9-2-10-34/h1,3-8,11-13H,2,9-10H2,(H,29,30,31)(H,32,33,35).
What are the key properties of 4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 514.51 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(azetidin-1-yl)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 11613221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).