1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

C27H32FN9O3 — CID 168833196

About 1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 168833196) has the molecular formula C27H32FN9O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is 1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• PubChem CID: 168833196
• Molecular Formula: C27H32FN9O3
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.26
• IUPAC Name: 1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3nn(C4CCN(C5COC5)CC4)c4ncnc(N)c34)cc2F)no1
• InChI: InChI=1S/C27H32FN9O3/c1-27(2,3)20-11-21(35-40-20)33-26(38)32-19-5-4-15(10-18(19)28)23-22-24(29)30-14-31-25(22)37(34-23)16-6-8-36(9-7-16)17-12-39-13-17/h4-5,10-11,14,16-17H,6-9,12-13H2,1-3H3,(H2,29,30,31)(H2,32,33,35,38)
• InChIKey: KTSJHOCTAMZKAU-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 149.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 168833196) is 1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

What is the SMILES notation for 1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The canonical SMILES for 1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3nn(C4CCN(C5COC5)CC4)c4ncnc(N)c34)cc2F)no1.

What is the InChIKey of 1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The InChIKey is KTSJHOCTAMZKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN9O3/c1-27(2,3)20-11-21(35-40-20)33-26(38)32-19-5-4-15(10-18(19)28)23-22-24(29)30-14-31-25(22)37(34-23)16-6-8-36(9-7-16)17-12-39-13-17/h4-5,10-11,14,16-17H,6-9,12-13H2,1-3H3,(H2,29,30,31)(H2,32,33,35,38).

What are the key properties of 1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 549.61 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 168833196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).