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

C23H18F4N6OS — CID 11641872

IUPAC4-[[6-(ethylamino)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESCCNc1cc(Nc2ccc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2)ncn1
InChIInChI=1S/C23H18F4N6OS/c1-2-28-18-10-19(30-12-29-18)31-14-8-6-13(7-9-14)21(34)33-22-32-17(11-35-22)15-4-3-5-16(20(15)24)23(25,26)27/h3-12H,2H2,1H3,(H,32,33,34)(H2,28,29,30,31)
InChIKeyBRMZWRZGFPCVLB-UHFFFAOYSA-N
MW502.50 g/mol
LogP6.19
Rot. Bonds7

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

4-[[6-(ethylamino)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 11641872) has the molecular formula C23H18F4N6OS and a molecular weight of 502.50 g/mol. Its IUPAC name is 4-[[6-(ethylamino)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[[6-(ethylamino)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
PubChem CID11641872
Molecular FormulaC23H18F4N6OS
Molecular Weight502.50 g/mol
Exact Mass502.12
IUPAC Name4-[[6-(ethylamino)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide
SMILESCCNc1cc(Nc2ccc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2)ncn1
InChIInChI=1S/C23H18F4N6OS/c1-2-28-18-10-19(30-12-29-18)31-14-8-6-13(7-9-14)21(34)33-22-32-17(11-35-22)15-4-3-5-16(20(15)24)23(25,26)27/h3-12H,2H2,1H3,(H,32,33,34)(H2,28,29,30,31)
InChIKeyBRMZWRZGFPCVLB-UHFFFAOYSA-N
XLogP6.19
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(ethylamino)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[[6-(ethylamino)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide (CID 11641872) is 4-[[6-(ethylamino)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-(ethylamino)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[[6-(ethylamino)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide is CCNc1cc(Nc2ccc(C(=O)Nc3nc(-c4cccc(C(F)(F)F)c4F)cs3)cc2)ncn1.
What is the InChIKey of 4-[[6-(ethylamino)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is BRMZWRZGFPCVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6OS/c1-2-28-18-10-19(30-12-29-18)31-14-8-6-13(7-9-14)21(34)33-22-32-17(11-35-22)15-4-3-5-16(20(15)24)23(25,26)27/h3-12H,2H2,1H3,(H,32,33,34)(H2,28,29,30,31).
What are the key properties of 4-[[6-(ethylamino)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide?
4-[[6-(ethylamino)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 502.50 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(ethylamino)pyrimidin-4-yl]amino]-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 11641872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).