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

C28H29F4N7O3 — CID 163564508

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

1-[4-[4-amino-7-(3-butoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea (PubChem CID 163564508) has the molecular formula C28H29F4N7O3 and a molecular weight of 587.58 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(3-butoxycyclobutyl)pyrrolo[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-(3-butoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
• PubChem CID: 163564508
• Molecular Formula: C28H29F4N7O3
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.23
• IUPAC Name: 1-[4-[4-amino-7-(3-butoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
• SMILES: CCCCOC1CC(n2cc(-c3ccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)no4)c(F)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H29F4N7O3/c1-2-3-8-41-17-10-16(11-17)39-13-18(23-24(33)34-14-35-25(23)39)15-4-5-20(19(29)9-15)36-26(40)37-22-12-21(38-42-22)27(6-7-27)28(30,31)32/h4-5,9,12-14,16-17H,2-3,6-8,10-11H2,1H3,(H2,33,34,35)(H2,36,37,40)
• InChIKey: FUAXXYMVMQIPEX-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 133.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(3-butoxycyclobutyl)pyrrolo[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-(3-butoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea (CID 163564508) is 1-[4-[4-amino-7-(3-butoxycyclobutyl)pyrrolo[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-(3-butoxycyclobutyl)pyrrolo[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-(3-butoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea is CCCCOC1CC(n2cc(-c3ccc(NC(=O)Nc4cc(C5(C(F)(F)F)CC5)no4)c(F)c3)c3c(N)ncnc32)C1.

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

The InChIKey is FUAXXYMVMQIPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N7O3/c1-2-3-8-41-17-10-16(11-17)39-13-18(23-24(33)34-14-35-25(23)39)15-4-5-20(19(29)9-15)36-26(40)37-22-12-21(38-42-22)27(6-7-27)28(30,31)32/h4-5,9,12-14,16-17H,2-3,6-8,10-11H2,1H3,(H2,33,34,35)(H2,36,37,40).

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

1-[4-[4-amino-7-(3-butoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea has a molecular weight of 587.58 g/mol, XLogP of 6.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-(3-butoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea is sourced from PubChem (CID 163564508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).