1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[ethyl(morpholin-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

C26H33N9O3 — CID 91273997

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[ethyl(morpholin-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[ethyl(morpholin-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 91273997) has the molecular formula C26H33N9O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[ethyl(morpholin-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[ethyl(morpholin-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• PubChem CID: 91273997
• Molecular Formula: C26H33N9O3
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.27
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[ethyl(morpholin-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• SMILES: CCN(c1ncc2c(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nn(C)c2n1)N1CCOCC1
• InChI: InChI=1S/C26H33N9O3/c1-6-35(34-11-13-37-14-12-34)24-27-16-19-22(31-33(5)23(19)30-24)17-7-9-18(10-8-17)28-25(36)29-21-15-20(38-32-21)26(2,3)4/h7-10,15-16H,6,11-14H2,1-5H3,(H2,28,29,32,36)
• InChIKey: UXOXQQATCAETHG-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 126.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[ethyl(morpholin-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 91273997) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[ethyl(morpholin-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

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

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[ethyl(morpholin-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is CCN(c1ncc2c(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nn(C)c2n1)N1CCOCC1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[ethyl(morpholin-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

The InChIKey is UXOXQQATCAETHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O3/c1-6-35(34-11-13-37-14-12-34)24-27-16-19-22(31-33(5)23(19)30-24)17-7-9-18(10-8-17)28-25(36)29-21-15-20(38-32-21)26(2,3)4/h7-10,15-16H,6,11-14H2,1-5H3,(H2,28,29,32,36).

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[ethyl(morpholin-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 519.61 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 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-[4-[6-[ethyl(morpholin-4-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 91273997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).