1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-2-fluorophenyl]-3-methylurea

C29H33FN8O2 — CID 68865478

About 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-2-fluorophenyl]-3-methylurea

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-2-fluorophenyl]-3-methylurea (PubChem CID 68865478) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-2-fluorophenyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-2-fluorophenyl]-3-methylurea
• PubChem CID: 68865478
• Molecular Formula: C29H33FN8O2
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.27
• IUPAC Name: 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-2-fluorophenyl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1F
• InChI: InChI=1S/C29H33FN8O2/c1-31-29(39)33-25-8-7-21(17-24(25)30)26-34-27(37-13-15-40-16-14-37)23-18-32-38(28(23)35-26)22-9-11-36(12-10-22)19-20-5-3-2-4-6-20/h2-8,17-18,22H,9-16,19H2,1H3,(H2,31,33,39)
• InChIKey: LUPSXFZDQZCOPR-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	4.06
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]-2-fluorophenyl]-3-methylurea?

The IUPAC name of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-2-fluorophenyl]-3-methylurea (CID 68865478) is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-2-fluorophenyl]-3-methylurea.

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

The canonical SMILES for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-2-fluorophenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1F.

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

The InChIKey is LUPSXFZDQZCOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2/c1-31-29(39)33-25-8-7-21(17-24(25)30)26-34-27(37-13-15-40-16-14-37)23-18-32-38(28(23)35-26)22-9-11-36(12-10-22)19-20-5-3-2-4-6-20/h2-8,17-18,22H,9-16,19H2,1H3,(H2,31,33,39).

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

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-2-fluorophenyl]-3-methylurea has a molecular weight of 544.64 g/mol, XLogP of 4.06, 6 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]-2-fluorophenyl]-3-methylurea is sourced from PubChem (CID 68865478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).