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

C29H29F3N8O3 — CID 57424561

About 1-(4-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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 57424561) has the molecular formula C29H29F3N8O3 and a molecular weight of 594.60 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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: 57424561
• Molecular Formula: C29H29F3N8O3
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.23
• IUPAC Name: 1-(4-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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(N3C[C@@H]4C[C@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C29H29F3N8O3/c30-29(31,32)17-40-27-24(14-33-40)26(39-15-23-13-22(39)16-43-23)36-25(37-27)18-1-3-19(4-2-18)34-28(41)35-20-5-7-21(8-6-20)38-9-11-42-12-10-38/h1-8,14,22-23H,9-13,15-17H2,(H2,34,35,41)/t22-,23-/m0/s1
• InChIKey: LERUIIPTVXHCLN-GOTSBHOMSA-N
• XLogP: 4.51
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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 57424561) is 1-(4-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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(N3C[C@@H]4C[C@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1ccc(N2CCOCC2)cc1.

What is the InChIKey of 1-(4-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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 LERUIIPTVXHCLN-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H29F3N8O3/c30-29(31,32)17-40-27-24(14-33-40)26(39-15-23-13-22(39)16-43-23)36-25(37-27)18-1-3-19(4-2-18)34-28(41)35-20-5-7-21(8-6-20)38-9-11-42-12-10-38/h1-8,14,22-23H,9-13,15-17H2,(H2,34,35,41)/t22-,23-/m0/s1.

What are the key properties of 1-(4-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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 594.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-morpholin-4-ylphenyl)-3-[4-[4-[(1S,4S)-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 57424561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).