1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea

C31H37FN8O3 — CID 11505249

About 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea

1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 11505249) has the molecular formula C31H37FN8O3 and a molecular weight of 588.69 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 11505249
• Molecular Formula: C31H37FN8O3
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.30
• IUPAC Name: 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cc(NCCCN4CCOCC4)ncn3)cc2)n(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C31H37FN8O3/c1-31(2,3)26-19-28(40(38-26)24-9-5-22(32)6-10-24)37-30(41)36-23-7-11-25(12-8-23)43-29-20-27(34-21-35-29)33-13-4-14-39-15-17-42-18-16-39/h5-12,19-21H,4,13-18H2,1-3H3,(H,33,34,35)(H2,36,37,41)
• InChIKey: UUBLDMBYDMCCKE-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 11505249) is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cc(NCCCN4CCOCC4)ncn3)cc2)n(-c2ccc(F)cc2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea?

The InChIKey is UUBLDMBYDMCCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O3/c1-31(2,3)26-19-28(40(38-26)24-9-5-22(32)6-10-24)37-30(41)36-23-7-11-25(12-8-23)43-29-20-27(34-21-35-29)33-13-4-14-39-15-17-42-18-16-39/h5-12,19-21H,4,13-18H2,1-3H3,(H,33,34,35)(H2,36,37,41).

What are the key properties of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea?

1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 588.69 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 11505249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).