4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide

C20H13F3N6OS — CID 11503128

IUPAC4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)n2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H13F3N6OS/c21-20(22,23)16-3-1-2-14(27-16)15-10-31-19(28-15)29-18(30)12-4-6-13(7-5-12)26-17-8-9-24-11-25-17/h1-11H,(H,24,25,26)(H,28,29,30)
InChIKeyFKPZTHGAFNXVNA-UHFFFAOYSA-N
MW442.43 g/mol
LogP5.01
Rot. Bonds5

About 4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide

4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 11503128) has the molecular formula C20H13F3N6OS and a molecular weight of 442.43 g/mol. Its IUPAC name is 4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide
PubChem CID11503128
Molecular FormulaC20H13F3N6OS
Molecular Weight442.43 g/mol
Exact Mass442.08
IUPAC Name4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)n2)cs1)c1ccc(Nc2ccncn2)cc1
InChIInChI=1S/C20H13F3N6OS/c21-20(22,23)16-3-1-2-14(27-16)15-10-31-19(28-15)29-18(30)12-4-6-13(7-5-12)26-17-8-9-24-11-25-17/h1-11H,(H,24,25,26)(H,28,29,30)
InChIKeyFKPZTHGAFNXVNA-UHFFFAOYSA-N
XLogP5.01
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide (CID 11503128) is 4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2cccc(C(F)(F)F)n2)cs1)c1ccc(Nc2ccncn2)cc1.
What is the InChIKey of 4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is FKPZTHGAFNXVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6OS/c21-20(22,23)16-3-1-2-14(27-16)15-10-31-19(28-15)29-18(30)12-4-6-13(7-5-12)26-17-8-9-24-11-25-17/h1-11H,(H,24,25,26)(H,28,29,30).
What are the key properties of 4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide?
4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 442.43 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-4-ylamino)-N-[4-[6-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 11503128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).