1-(6-morpholin-4-yl-3-pyridinyl)-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

C28H28F3N9O3 — CID 76529979

About 1-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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 76529979) has the molecular formula C28H28F3N9O3 and a molecular weight of 595.59 g/mol. Its IUPAC name is 1-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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: 76529979
• Molecular Formula: C28H28F3N9O3
• Molecular Weight: 595.59 g/mol
• Exact Mass: 595.23
• IUPAC Name: 1-(6-morpholin-4-yl-3-pyridinyl)-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(-c2nc(N3CC4CC3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1ccc(N2CCOCC2)nc1
• InChI: InChI=1S/C28H28F3N9O3/c29-28(30,31)16-40-26-22(13-33-40)25(39-14-21-11-20(39)15-43-21)36-24(37-26)17-1-3-18(4-2-17)34-27(41)35-19-5-6-23(32-12-19)38-7-9-42-10-8-38/h1-6,12-13,20-21H,7-11,14-16H2,(H2,34,35,41)
• InChIKey: SNOHNXMOFHUTHI-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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 76529979) is 1-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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(-c2nc(N3CC4CC3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1ccc(N2CCOCC2)nc1.

What is the InChIKey of 1-(6-morpholin-4-yl-3-pyridinyl)-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 SNOHNXMOFHUTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N9O3/c29-28(30,31)16-40-26-22(13-33-40)25(39-14-21-11-20(39)15-43-21)36-24(37-26)17-1-3-18(4-2-17)34-27(41)35-19-5-6-23(32-12-19)38-7-9-42-10-8-38/h1-6,12-13,20-21H,7-11,14-16H2,(H2,34,35,41).

What are the key properties of 1-(6-morpholin-4-yl-3-pyridinyl)-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-(6-morpholin-4-yl-3-pyridinyl)-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 595.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-morpholin-4-yl-3-pyridinyl)-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 76529979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).