1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C28H28F3N7O4 — CID 57424536

About 1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 57424536) has the molecular formula C28H28F3N7O4 and a molecular weight of 583.57 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 57424536
• Molecular Formula: C28H28F3N7O4
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.22
• IUPAC Name: 1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(OCCO)cc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1
• InChI: InChI=1S/C28H28F3N7O4/c29-28(30,31)16-38-26-23(13-32-38)25(37-14-21-9-10-22(15-37)42-21)35-24(36-26)17-1-3-18(4-2-17)33-27(40)34-19-5-7-20(8-6-19)41-12-11-39/h1-8,13,21-22,39H,9-12,14-16H2,(H2,33,34,40)
• InChIKey: UHVGWFGAZNCSFU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 126.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 57424536) is 1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is O=C(Nc1ccc(OCCO)cc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1.

What is the InChIKey of 1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is UHVGWFGAZNCSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O4/c29-28(30,31)16-38-26-23(13-32-38)25(37-14-21-9-10-22(15-37)42-21)35-24(36-26)17-1-3-18(4-2-17)33-27(40)34-19-5-7-20(8-6-19)41-12-11-39/h1-8,13,21-22,39H,9-12,14-16H2,(H2,33,34,40).

What are the key properties of 1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 583.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-hydroxyethoxy)phenyl]-3-[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 57424536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).