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

C30H37N9O2 — CID 68865981

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

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-(dimethylamino)urea (PubChem CID 68865981) has the molecular formula C30H37N9O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-(dimethylamino)urea.

Molecular Properties

• Compound Name: 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-(dimethylamino)urea
• PubChem CID: 68865981
• Molecular Formula: C30H37N9O2
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.31
• IUPAC Name: 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-(dimethylamino)urea
• SMILES: CN(C)N(C(N)=O)c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
• InChI: InChI=1S/C30H37N9O2/c1-35(2)39(30(31)40)25-10-8-23(9-11-25)27-33-28(37-16-18-41-19-17-37)26-20-32-38(29(26)34-27)24-12-14-36(15-13-24)21-22-6-4-3-5-7-22/h3-11,20,24H,12-19,21H2,1-2H3,(H2,31,40)
• InChIKey: OQOXZCHACPGJCT-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 108.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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]-1-(dimethylamino)urea?

The IUPAC name of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-(dimethylamino)urea (CID 68865981) is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-(dimethylamino)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]-1-(dimethylamino)urea?

The canonical SMILES for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-(dimethylamino)urea is CN(C)N(C(N)=O)c1ccc(-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]-1-(dimethylamino)urea?

The InChIKey is OQOXZCHACPGJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O2/c1-35(2)39(30(31)40)25-10-8-23(9-11-25)27-33-28(37-16-18-41-19-17-37)26-20-32-38(29(26)34-27)24-12-14-36(15-13-24)21-22-6-4-3-5-7-22/h3-11,20,24H,12-19,21H2,1-2H3,(H2,31,40).

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

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-(dimethylamino)urea has a molecular weight of 555.69 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1-(dimethylamino)urea is sourced from PubChem (CID 68865981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).