1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

C26H32FN9O3 — CID 10143508

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 10143508) has the molecular formula C26H32FN9O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• PubChem CID: 10143508
• Molecular Formula: C26H32FN9O3
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.26
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• SMILES: Cn1nc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2cnc(NCCN3CCOCC3)nc21
• InChI: InChI=1S/C26H32FN9O3/c1-26(2,3)20-14-21(34-39-20)31-25(37)30-19-6-5-16(13-18(19)27)22-17-15-29-24(32-23(17)35(4)33-22)28-7-8-36-9-11-38-12-10-36/h5-6,13-15H,7-12H2,1-4H3,(H,28,29,32)(H2,30,31,34,37)
• InChIKey: WGYHIQHEVOHXMJ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 135.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 10143508) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is Cn1nc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2cnc(NCCN3CCOCC3)nc21.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

The InChIKey is WGYHIQHEVOHXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN9O3/c1-26(2,3)20-14-21(34-39-20)31-25(37)30-19-6-5-16(13-18(19)27)22-17-15-29-24(32-23(17)35(4)33-22)28-7-8-36-9-11-38-12-10-36/h5-6,13-15H,7-12H2,1-4H3,(H,28,29,32)(H2,30,31,34,37).

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 537.60 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 10143508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).