3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide

C20H14F2N6OS — CID 127035034

IUPAC3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H14F2N6OS/c21-13-4-6-14(7-5-13)25-17-16(22)11-24-19(27-17)26-15-3-1-2-12(10-15)18(29)28-20-23-8-9-30-20/h1-11H,(H,23,28,29)(H2,24,25,26,27)
InChIKeyAEZXVLBQFBHENJ-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.95
Rot. Bonds6

About 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide

3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 127035034) has the molecular formula C20H14F2N6OS and a molecular weight of 424.44 g/mol. Its IUPAC name is 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID127035034
Molecular FormulaC20H14F2N6OS
Molecular Weight424.44 g/mol
Exact Mass424.09
IUPAC Name3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H14F2N6OS/c21-13-4-6-14(7-5-13)25-17-16(22)11-24-19(27-17)26-15-3-1-2-12(10-15)18(29)28-20-23-8-9-30-20/h1-11H,(H,23,28,29)(H2,24,25,26,27)
InChIKeyAEZXVLBQFBHENJ-UHFFFAOYSA-N
XLogP4.95
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide (CID 127035034) is 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide is O=C(Nc1nccs1)c1cccc(Nc2ncc(F)c(Nc3ccc(F)cc3)n2)c1.
What is the InChIKey of 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is AEZXVLBQFBHENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6OS/c21-13-4-6-14(7-5-13)25-17-16(22)11-24-19(27-17)26-15-3-1-2-12(10-15)18(29)28-20-23-8-9-30-20/h1-11H,(H,23,28,29)(H2,24,25,26,27).
What are the key properties of 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide?
3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 424.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 127035034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).