1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea

C62H63N17O6 — CID 87761813

About 1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea

1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea (PubChem CID 87761813) has the molecular formula C62H63N17O6 and a molecular weight of 1142.30 g/mol. Its IUPAC name is 1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
• PubChem CID: 87761813
• Molecular Formula: C62H63N17O6
• Molecular Weight: 1142.30 g/mol
• Exact Mass: 1141.51
• IUPAC Name: 1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea
• SMILES: CNC(=O)N(c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5ccccc5)CC4)c3n2)cc1)N(C(=O)Nc1ccccc1)c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1
• InChI: InChI=1S/C62H63N17O6/c1-63-61(82)78(49-18-14-42(15-19-49)53-68-55(72-31-35-84-36-32-72)51-40-65-76(57(51)70-53)47-22-27-74(28-23-47)59(80)44-9-4-2-5-10-44)79(62(83)67-46-12-6-3-7-13-46)50-20-16-43(17-21-50)54-69-56(73-33-37-85-38-34-73)52-41-66-77(58(52)71-54)48-24-29-75(30-25-48)60(81)45-11-8-26-64-39-45/h2-21,26,39-41,47-48H,22-25,27-38H2,1H3,(H,63,82)(H,67,83)
• InChIKey: BMFYENQBGHPTRS-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 230.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.30
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea?

The IUPAC name of 1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea (CID 87761813) is 1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea.

What is the SMILES notation for 1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea?

The canonical SMILES for 1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea is CNC(=O)N(c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5ccccc5)CC4)c3n2)cc1)N(C(=O)Nc1ccccc1)c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccnc5)CC4)c3n2)cc1.

What is the InChIKey of 1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea?

The InChIKey is BMFYENQBGHPTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H63N17O6/c1-63-61(82)78(49-18-14-42(15-19-49)53-68-55(72-31-35-84-36-32-72)51-40-65-76(57(51)70-53)47-22-27-74(28-23-47)59(80)44-9-4-2-5-10-44)79(62(83)67-46-12-6-3-7-13-46)50-20-16-43(17-21-50)54-69-56(73-33-37-85-38-34-73)52-41-66-77(58(52)71-54)48-24-29-75(30-25-48)60(81)45-11-8-26-64-39-45/h2-21,26,39-41,47-48H,22-25,27-38H2,1H3,(H,63,82)(H,67,83).

What are the key properties of 1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea?

1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea has a molecular weight of 1142.30 g/mol, XLogP of 8.12, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(methylcarbamoyl)anilino]-1-[4-[4-morpholin-4-yl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 87761813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).