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

C29H30F3N9O3 — CID 57424547

About 1-(6-morpholin-4-yl-3-pyridinyl)-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 57424547) has the molecular formula C29H30F3N9O3 and a molecular weight of 609.61 g/mol. Its IUPAC name is 1-(6-morpholin-4-yl-3-pyridinyl)-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 57424547
• Molecular Formula: C29H30F3N9O3
• Molecular Weight: 609.61 g/mol
• Exact Mass: 609.24
• IUPAC Name: 1-(6-morpholin-4-yl-3-pyridinyl)-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1ccc(N2CCOCC2)nc1
• InChI: InChI=1S/C29H30F3N9O3/c30-29(31,32)17-40-26-23(14-34-40)27(41-21-6-7-22(41)16-44-15-21)38-25(37-26)18-1-3-19(4-2-18)35-28(42)36-20-5-8-24(33-13-20)39-9-11-43-12-10-39/h1-5,8,13-14,21-22H,6-7,9-12,15-17H2,(H2,35,36,42)
• InChIKey: XAZGVAFGYQYKTL-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	4.30
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-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 57424547) is 1-(6-morpholin-4-yl-3-pyridinyl)-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is XAZGVAFGYQYKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N9O3/c30-29(31,32)17-40-26-23(14-34-40)27(41-21-6-7-22(41)16-44-15-21)38-25(37-26)18-1-3-19(4-2-18)35-28(42)36-20-5-8-24(33-13-20)39-9-11-43-12-10-39/h1-5,8,13-14,21-22H,6-7,9-12,15-17H2,(H2,35,36,42).

What are the key properties of 1-(6-morpholin-4-yl-3-pyridinyl)-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 609.61 g/mol, XLogP of 4.30, 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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 57424547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).