4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

C21H34FN5O3S2Si — CID 172798088

About 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 172798088) has the molecular formula C21H34FN5O3S2Si and a molecular weight of 515.75 g/mol. Its IUPAC name is 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
• PubChem CID: 172798088
• Molecular Formula: C21H34FN5O3S2Si
• Molecular Weight: 515.75 g/mol
• Exact Mass: 515.19
• IUPAC Name: 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
• SMILES: Cc1nc(CO[Si](C)(C)C(C)(C)C)sc1-c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1F
• InChI: InChI=1S/C21H34FN5O3S2Si/c1-14-19(31-17(24-14)13-30-33(6,7)21(2,3)4)18-16(22)12-23-20(26-18)25-15-8-10-27(11-9-15)32(5,28)29/h12,15H,8-11,13H2,1-7H3,(H,23,25,26)
• InChIKey: QMDVAQIJOVLINB-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.75
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?

The IUPAC name of 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (CID 172798088) is 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?

The canonical SMILES for 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is Cc1nc(CO[Si](C)(C)C(C)(C)C)sc1-c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1F.

What is the InChIKey of 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?

The InChIKey is QMDVAQIJOVLINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O3S2Si/c1-14-19(31-17(24-14)13-30-33(6,7)21(2,3)4)18-16(22)12-23-20(26-18)25-15-8-10-27(11-9-15)32(5,28)29/h12,15H,8-11,13H2,1-7H3,(H,23,25,26).

What are the key properties of 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?

4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 515.75 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 172798088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).