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

C27H36FN9O3 — CID 10120176

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

1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 10120176) has the molecular formula C27H36FN9O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• PubChem CID: 10120176
• Molecular Formula: C27H36FN9O3
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.29
• IUPAC Name: 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• SMILES: Cn1nc(-c2ccc(NC(=O)NC3=NOC(C(C)(C)C)C3)c(F)c2)c2cnc(NCCCN3CCOCC3)nc21
• InChI: InChI=1S/C27H36FN9O3/c1-27(2,3)21-15-22(35-40-21)32-26(38)31-20-7-6-17(14-19(20)28)23-18-16-30-25(33-24(18)36(4)34-23)29-8-5-9-37-10-12-39-13-11-37/h6-7,14,16,21H,5,8-13,15H2,1-4H3,(H,29,30,33)(H2,31,32,35,38)
• InChIKey: GBJFLSMEYKMMIH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 130.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 10120176) is 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

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

The canonical SMILES for 1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is Cn1nc(-c2ccc(NC(=O)NC3=NOC(C(C)(C)C)C3)c(F)c2)c2cnc(NCCCN3CCOCC3)nc21.

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

The InChIKey is GBJFLSMEYKMMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN9O3/c1-27(2,3)21-15-22(35-40-21)32-26(38)31-20-7-6-17(14-19(20)28)23-18-16-30-25(33-24(18)36(4)34-23)29-8-5-9-37-10-12-39-13-11-37/h6-7,14,16,21H,5,8-13,15H2,1-4H3,(H,29,30,33)(H2,31,32,35,38).

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

1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 553.64 g/mol, XLogP of 3.57, 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-4,5-dihydro-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 10120176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).