5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine

C22H26ClFN6S — CID 58688386

IUPAC5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)Nc1ncc(-c2cc(-c3ccc(F)cc3Cl)nc(NC3CCN(C)CC3)n2)s1
InChIInChI=1S/C22H26ClFN6S/c1-13(2)26-22-25-12-20(31-22)19-11-18(16-5-4-14(24)10-17(16)23)28-21(29-19)27-15-6-8-30(3)9-7-15/h4-5,10-13,15H,6-9H2,1-3H3,(H,25,26)(H,27,28,29)
InChIKeyLNHZAFJLAXEBNF-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.39
Rot. Bonds6

About 5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine

5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 58688386) has the molecular formula C22H26ClFN6S and a molecular weight of 461.01 g/mol. Its IUPAC name is 5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
PubChem CID58688386
Molecular FormulaC22H26ClFN6S
Molecular Weight461.01 g/mol
Exact Mass460.16
IUPAC Name5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)Nc1ncc(-c2cc(-c3ccc(F)cc3Cl)nc(NC3CCN(C)CC3)n2)s1
InChIInChI=1S/C22H26ClFN6S/c1-13(2)26-22-25-12-20(31-22)19-11-18(16-5-4-14(24)10-17(16)23)28-21(29-19)27-15-6-8-30(3)9-7-15/h4-5,10-13,15H,6-9H2,1-3H3,(H,25,26)(H,27,28,29)
InChIKeyLNHZAFJLAXEBNF-UHFFFAOYSA-N
XLogP5.39
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The IUPAC name of 5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine (CID 58688386) is 5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine is CC(C)Nc1ncc(-c2cc(-c3ccc(F)cc3Cl)nc(NC3CCN(C)CC3)n2)s1.
What is the InChIKey of 5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The InChIKey is LNHZAFJLAXEBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN6S/c1-13(2)26-22-25-12-20(31-22)19-11-18(16-5-4-14(24)10-17(16)23)28-21(29-19)27-15-6-8-30(3)9-7-15/h4-5,10-13,15H,6-9H2,1-3H3,(H,25,26)(H,27,28,29).
What are the key properties of 5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 461.01 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-chloro-4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 58688386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).