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

C27H28FN5S — CID 22486148

IUPAC4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2sc(C3CCN(C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C27H28FN5S/c1-18(19-6-4-3-5-7-19)30-27-29-15-12-23(31-27)25-24(20-8-10-22(28)11-9-20)32-26(34-25)21-13-16-33(2)17-14-21/h3-12,15,18,21H,13-14,16-17H2,1-2H3,(H,29,30,31)
InChIKeyKFKODKNJGWITBQ-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.39
Rot. Bonds6

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

4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine (PubChem CID 22486148) has the molecular formula C27H28FN5S and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
PubChem CID22486148
Molecular FormulaC27H28FN5S
Molecular Weight473.62 g/mol
Exact Mass473.20
IUPAC Name4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2sc(C3CCN(C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1
InChIInChI=1S/C27H28FN5S/c1-18(19-6-4-3-5-7-19)30-27-29-15-12-23(31-27)25-24(20-8-10-22(28)11-9-20)32-26(34-25)21-13-16-33(2)17-14-21/h3-12,15,18,21H,13-14,16-17H2,1-2H3,(H,29,30,31)
InChIKeyKFKODKNJGWITBQ-UHFFFAOYSA-N
XLogP6.39
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486140
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
CID 143376446
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyridin-2-amine
CID 22486134
4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine
CID 91422675
1-methyl-4-[4-(3-methylphenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 91042637
1-methyl-4-[4-(3-methylphenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 142684882
4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
CID 10309728
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 168867723
4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 162424582
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 155563214
4-[5-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)imidazol-4-yl]-N-propan-2-ylpyrimidin-2-amine
CID 23133387
4-[5-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-3-propylimidazol-4-yl]-N-[(1R)-1-phenylethyl]pyrimidin-2-amine
CID 10143926

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine (CID 22486148) is 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine is CC(Nc1nccc(-c2sc(C3CCN(C)CC3)nc2-c2ccc(F)cc2)n1)c1ccccc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The InChIKey is KFKODKNJGWITBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5S/c1-18(19-6-4-3-5-7-19)30-27-29-15-12-23(31-27)25-24(20-8-10-22(28)11-9-20)32-26(34-25)21-13-16-33(2)17-14-21/h3-12,15,18,21H,13-14,16-17H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine has a molecular weight of 473.62 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 22486148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).