1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C26H24F3N7O3 — CID 76529975

About 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 76529975) has the molecular formula C26H24F3N7O3 and a molecular weight of 539.52 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 76529975
• Molecular Formula: C26H24F3N7O3
• Molecular Weight: 539.52 g/mol
• Exact Mass: 539.19
• IUPAC Name: 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CC4CC3CO4)c3cnn(CC(F)(F)F)c3n2)cc1
• InChI: InChI=1S/C26H24F3N7O3/c27-26(28,29)14-36-24-21(10-30-36)23(35-11-20-9-19(35)13-39-20)33-22(34-24)16-3-7-18(8-4-16)32-25(38)31-17-5-1-15(12-37)2-6-17/h1-8,10,19-20,37H,9,11-14H2,(H2,31,32,38)
• InChIKey: TZFINOAGXDAXAO-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 117.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.52
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 76529975) is 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CC4CC3CO4)c3cnn(CC(F)(F)F)c3n2)cc1.

What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is TZFINOAGXDAXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O3/c27-26(28,29)14-36-24-21(10-30-36)23(35-11-20-9-19(35)13-39-20)33-22(34-24)16-3-7-18(8-4-16)32-25(38)31-17-5-1-15(12-37)2-6-17/h1-8,10,19-20,37H,9,11-14H2,(H2,31,32,38).

What are the key properties of 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 539.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 76529975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).