1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

C59H65FN16O5 — CID 87606766

About 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (PubChem CID 87606766) has the molecular formula C59H65FN16O5 and a molecular weight of 1097.27 g/mol. Its IUPAC name is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
• PubChem CID: 87606766
• Molecular Formula: C59H65FN16O5
• Molecular Weight: 1097.27 g/mol
• Exact Mass: 1096.53
• IUPAC Name: 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
• SMILES: CCNC(=O)N(c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)N(C(=O)NC)c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5ccc(F)cc5)CC4)c3n2)cc1
• InChI: InChI=1S/C59H65FN16O5/c1-3-62-59(79)76(48-19-13-42(14-20-48)52-66-53(70-29-33-80-34-30-70)49-37-63-73(55(49)67-52)45-21-25-69(26-22-45)39-40-7-5-4-6-8-40)75(58(78)61-2)47-17-11-41(12-18-47)51-65-54(71-31-35-81-36-32-71)50-38-64-74(56(50)68-51)46-23-27-72(28-24-46)57(77)43-9-15-44(60)16-10-43/h4-20,37-38,45-46H,3,21-36,39H2,1-2H3,(H,61,78)(H,62,79)
• InChIKey: VQHGWXCWBFPRKY-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 200.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.27
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The IUPAC name of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (CID 87606766) is 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-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]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The canonical SMILES for 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is CCNC(=O)N(c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)N(C(=O)NC)c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5ccc(F)cc5)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]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

The InChIKey is VQHGWXCWBFPRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65FN16O5/c1-3-62-59(79)76(48-19-13-42(14-20-48)52-66-53(70-29-33-80-34-30-70)49-37-63-73(55(49)67-52)45-21-25-69(26-22-45)39-40-7-5-4-6-8-40)75(58(78)61-2)47-17-11-41(12-18-47)51-65-54(71-31-35-81-36-32-71)50-38-64-74(56(50)68-51)46-23-27-72(28-24-46)57(77)43-9-15-44(60)16-10-43/h4-20,37-38,45-46H,3,21-36,39H2,1-2H3,(H,61,78)(H,62,79).

What are the key properties of 1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?

1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea has a molecular weight of 1097.27 g/mol, XLogP of 7.72, 12 rotatable bonds, 2 hydrogen bond donors, and 16 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]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 87606766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).