1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C59H67N17O6 — CID 87605710

About 1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 87605710) has the molecular formula C59H67N17O6 and a molecular weight of 1110.30 g/mol. Its IUPAC name is 1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 87605710
• Molecular Formula: C59H67N17O6
• Molecular Weight: 1110.30 g/mol
• Exact Mass: 1109.55
• IUPAC Name: 1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CCN(C(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1)N(C(=O)NC)c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccc(OC)c5)CC4)c3n2)cc1
• InChI: InChI=1S/C59H67N17O6/c1-4-73(59(79)64-44-14-10-41(11-15-44)51-65-53(70-27-31-81-32-28-70)49-37-62-74(55(49)67-51)45-18-23-69(24-19-45)39-40-7-6-22-61-36-40)76(58(78)60-2)47-16-12-42(13-17-47)52-66-54(71-29-33-82-34-30-71)50-38-63-75(56(50)68-52)46-20-25-72(26-21-46)57(77)43-8-5-9-48(35-43)80-3/h5-17,22,35-38,45-46H,4,18-21,23-34,39H2,1-3H3,(H,60,78)(H,64,79)
• InChIKey: LIJGZCIXKKDUKX-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 222.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.30
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 87605710) is 1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CCN(C(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1)N(C(=O)NC)c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccc(OC)c5)CC4)c3n2)cc1.

What is the InChIKey of 1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is LIJGZCIXKKDUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H67N17O6/c1-4-73(59(79)64-44-14-10-41(11-15-44)51-65-53(70-27-31-81-32-28-70)49-37-62-74(55(49)67-51)45-18-23-69(24-19-45)39-40-7-6-22-61-36-40)76(58(78)60-2)47-16-12-42(13-17-47)52-66-54(71-29-33-82-34-30-71)50-38-63-75(56(50)68-52)46-20-25-72(26-21-46)57(77)43-8-5-9-48(35-43)80-3/h5-17,22,35-38,45-46H,4,18-21,23-34,39H2,1-3H3,(H,60,78)(H,64,79).

What are the key properties of 1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 1110.30 g/mol, XLogP of 7.31, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-1-[4-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 87605710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).