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

C25H24FN5OS — CID 142702663

IUPAC4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cccc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C25H24FN5OS/c1-32-20-4-2-3-19(15-20)29-25-28-14-11-21(30-25)23-22(16-5-7-18(26)8-6-16)31-24(33-23)17-9-12-27-13-10-17/h2-8,11,14-15,17,27H,9-10,12-13H2,1H3,(H,28,29,30)
InChIKeyONGYSFBAJYJEOD-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.63
Rot. Bonds6

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

4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine (PubChem CID 142702663) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
PubChem CID142702663
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC Name4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOc1cccc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C25H24FN5OS/c1-32-20-4-2-3-19(15-20)29-25-28-14-11-21(30-25)23-22(16-5-7-18(26)8-6-16)31-24(33-23)17-9-12-27-13-10-17/h2-8,11,14-15,17,27H,9-10,12-13H2,1H3,(H,28,29,30)
InChIKeyONGYSFBAJYJEOD-UHFFFAOYSA-N
XLogP5.63
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(3-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine (CID 142702663) is 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine is COc1cccc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is ONGYSFBAJYJEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-32-20-4-2-3-19(15-20)29-25-28-14-11-21(30-25)23-22(16-5-7-18(26)8-6-16)31-24(33-23)17-9-12-27-13-10-17/h2-8,11,14-15,17,27H,9-10,12-13H2,1H3,(H,28,29,30).
What are the key properties of 4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 461.57 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 142702663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).