N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine

C20H26FN5O2S — CID 170787668

About N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine

N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine (PubChem CID 170787668) has the molecular formula C20H26FN5O2S and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine.

Molecular Properties

• Compound Name: N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• PubChem CID: 170787668
• Molecular Formula: C20H26FN5O2S
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.18
• IUPAC Name: N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• SMILES: COCOc1cc(C)cc(C)c1-n1cc2sc(N[C@@H]3C[C@@H](F)CN(C)C3)nc2n1
• InChI: InChI=1S/C20H26FN5O2S/c1-12-5-13(2)18(16(6-12)28-11-27-4)26-10-17-19(24-26)23-20(29-17)22-15-7-14(21)8-25(3)9-15/h5-6,10,14-15H,7-9,11H2,1-4H3,(H,22,23,24)/t14-,15-/m1/s1
• InChIKey: PMGLUYLNVJPGDY-HUUCEWRRSA-N
• XLogP: 3.54
• TPSA: 64.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine?

The IUPAC name of N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine (CID 170787668) is N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine.

What is the SMILES notation for N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine?

The canonical SMILES for N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine is COCOc1cc(C)cc(C)c1-n1cc2sc(N[C@@H]3C[C@@H](F)CN(C)C3)nc2n1.

What is the InChIKey of N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine?

The InChIKey is PMGLUYLNVJPGDY-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H26FN5O2S/c1-12-5-13(2)18(16(6-12)28-11-27-4)26-10-17-19(24-26)23-20(29-17)22-15-7-14(21)8-25(3)9-15/h5-6,10,14-15H,7-9,11H2,1-4H3,(H,22,23,24)/t14-,15-/m1/s1.

What are the key properties of N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine?

N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine has a molecular weight of 419.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-2-[2-(methoxymethoxy)-4,6-dimethylphenyl]pyrazolo[3,4-d][1,3]thiazol-5-amine is sourced from PubChem (CID 170787668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).