4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

C16H22FN5O2S2 — CID 167193062

IUPAC4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCCc1nc(C)c(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)s1
InChIInChI=1S/C16H22FN5O2S2/c1-4-13-19-10(2)15(25-13)14-12(17)9-18-16(21-14)20-11-5-7-22(8-6-11)26(3,23)24/h9,11H,4-8H2,1-3H3,(H,18,20,21)
InChIKeyKJFXCTULAOSMMQ-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.45
Rot. Bonds5

About 4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 167193062) has the molecular formula C16H22FN5O2S2 and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID167193062
Molecular FormulaC16H22FN5O2S2
Molecular Weight399.52 g/mol
Exact Mass399.12
IUPAC Name4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCCc1nc(C)c(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)s1
InChIInChI=1S/C16H22FN5O2S2/c1-4-13-19-10(2)15(25-13)14-12(17)9-18-16(21-14)20-11-5-7-22(8-6-11)26(3,23)24/h9,11H,4-8H2,1-3H3,(H,18,20,21)
InChIKeyKJFXCTULAOSMMQ-UHFFFAOYSA-N
XLogP2.45
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (CID 167193062) is 4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is CCc1nc(C)c(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)s1.
What is the InChIKey of 4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is KJFXCTULAOSMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2S2/c1-4-13-19-10(2)15(25-13)14-12(17)9-18-16(21-14)20-11-5-7-22(8-6-11)26(3,23)24/h9,11H,4-8H2,1-3H3,(H,18,20,21).
What are the key properties of 4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 399.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 167193062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).