1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea

C24H21F4N7O2 — CID 162365046

About 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea

1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea (PubChem CID 162365046) has the molecular formula C24H21F4N7O2 and a molecular weight of 515.47 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
• PubChem CID: 162365046
• Molecular Formula: C24H21F4N7O2
• Molecular Weight: 515.47 g/mol
• Exact Mass: 515.17
• IUPAC Name: 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
• SMILES: Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)no3)c(F)c1)cn2C1CCC1
• InChI: InChI=1S/C24H21F4N7O2/c25-15-8-12(14-10-35(13-2-1-3-13)21-19(14)20(29)30-11-31-21)4-5-16(15)32-22(36)33-18-9-17(34-37-18)23(6-7-23)24(26,27)28/h4-5,8-11,13H,1-3,6-7H2,(H2,29,30,31)(H2,32,33,36)
• InChIKey: WRBAERBWZOAIQW-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 123.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.47
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea?

The IUPAC name of 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea (CID 162365046) is 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea.

What is the SMILES notation for 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea?

The canonical SMILES for 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea is Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)no3)c(F)c1)cn2C1CCC1.

What is the InChIKey of 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea?

The InChIKey is WRBAERBWZOAIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N7O2/c25-15-8-12(14-10-35(13-2-1-3-13)21-19(14)20(29)30-11-31-21)4-5-16(15)32-22(36)33-18-9-17(34-37-18)23(6-7-23)24(26,27)28/h4-5,8-11,13H,1-3,6-7H2,(H2,29,30,31)(H2,32,33,36).

What are the key properties of 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea?

1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea has a molecular weight of 515.47 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea is sourced from PubChem (CID 162365046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).