2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C18H22N6O3S — CID 87695655

About 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 87695655) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
• PubChem CID: 87695655
• Molecular Formula: C18H22N6O3S
• Molecular Weight: 402.48 g/mol
• Exact Mass: 402.15
• IUPAC Name: 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
• SMILES: CC(C)(C)C1CC(Oc2cc(Nc3ncc(C#N)s3)ncn2)CCN1C(=O)O
• InChI: InChI=1S/C18H22N6O3S/c1-18(2,3)13-6-11(4-5-24(13)17(25)26)27-15-7-14(21-10-22-15)23-16-20-9-12(8-19)28-16/h7,9-11,13H,4-6H2,1-3H3,(H,25,26)(H,20,21,22,23)
• InChIKey: OMNYVEFKSWHOLY-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 124.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.48
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 87695655) is 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is CC(C)(C)C1CC(Oc2cc(Nc3ncc(C#N)s3)ncn2)CCN1C(=O)O.

What is the InChIKey of 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?

The InChIKey is OMNYVEFKSWHOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-18(2,3)13-6-11(4-5-24(13)17(25)26)27-15-7-14(21-10-22-15)23-16-20-9-12(8-19)28-16/h7,9-11,13H,4-6H2,1-3H3,(H,25,26)(H,20,21,22,23).

What are the key properties of 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?

2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 402.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[6-[(5-cyano-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87695655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).