1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C30H33F3N8O2 — CID 25196328

About 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 25196328) has the molecular formula C30H33F3N8O2 and a molecular weight of 594.64 g/mol. Its IUPAC name is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 25196328
• Molecular Formula: C30H33F3N8O2
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.27
• IUPAC Name: 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: O=C(NCC(F)(F)F)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
• InChI: InChI=1S/C30H33F3N8O2/c31-30(32,33)20-34-29(42)36-23-8-6-22(7-9-23)26-37-27(40-14-16-43-17-15-40)25-18-35-41(28(25)38-26)24-10-12-39(13-11-24)19-21-4-2-1-3-5-21/h1-9,18,24H,10-17,19-20H2,(H2,34,36,42)
• InChIKey: OPNYQMYRIADCGJ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 25196328) is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1.

What is the InChIKey of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is OPNYQMYRIADCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O2/c31-30(32,33)20-34-29(42)36-23-8-6-22(7-9-23)26-37-27(40-14-16-43-17-15-40)25-18-35-41(28(25)38-26)24-10-12-39(13-11-24)19-21-4-2-1-3-5-21/h1-9,18,24H,10-17,19-20H2,(H2,34,36,42).

What are the key properties of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 594.64 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 25196328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).