4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine

C23H22FN7S — CID 155513140

IUPAC4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine
SMILESCc1nccc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)n1
InChIInChI=1S/C23H22FN7S/c1-14-26-13-9-19(28-14)30-23-27-12-8-18(29-23)21-20(15-2-4-17(24)5-3-15)31-22(32-21)16-6-10-25-11-7-16/h2-5,8-9,12-13,16,25H,6-7,10-11H2,1H3,(H,26,27,28,29,30)
InChIKeyLMNJDISHKZCTBU-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.72
Rot. Bonds5

About 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine

4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine (PubChem CID 155513140) has the molecular formula C23H22FN7S and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine
PubChem CID155513140
Molecular FormulaC23H22FN7S
Molecular Weight447.54 g/mol
Exact Mass447.16
IUPAC Name4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine
SMILESCc1nccc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)n1
InChIInChI=1S/C23H22FN7S/c1-14-26-13-9-19(28-14)30-23-27-12-8-18(29-23)21-20(15-2-4-17(24)5-3-15)31-22(32-21)16-6-10-25-11-7-16/h2-5,8-9,12-13,16,25H,6-7,10-11H2,1H3,(H,26,27,28,29,30)
InChIKeyLMNJDISHKZCTBU-UHFFFAOYSA-N
XLogP4.72
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine (CID 155513140) is 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine is Cc1nccc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)n1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine?
The InChIKey is LMNJDISHKZCTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7S/c1-14-26-13-9-19(28-14)30-23-27-12-8-18(29-23)21-20(15-2-4-17(24)5-3-15)31-22(32-21)16-6-10-25-11-7-16/h2-5,8-9,12-13,16,25H,6-7,10-11H2,1H3,(H,26,27,28,29,30).
What are the key properties of 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine?
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine has a molecular weight of 447.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-methylpyrimidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155513140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).