methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

C60H68N16O5 — CID 91174813

About methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 91174813) has the molecular formula C60H68N16O5 and a molecular weight of 1093.31 g/mol. Its IUPAC name is methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
• PubChem CID: 91174813
• Molecular Formula: C60H68N16O5
• Molecular Weight: 1093.31 g/mol
• Exact Mass: 1092.56
• IUPAC Name: methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
• SMILES: COC(=O)N(c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1)N(C(=O)NCC1CC1)c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
• InChI: InChI=1S/C60H68N16O5/c1-79-60(78)76(50-17-13-46(14-18-50)54-66-56(72-30-34-81-35-31-72)52-39-64-74(58(52)68-54)48-21-26-70(27-22-48)41-44-8-5-23-61-36-44)75(59(77)62-37-42-9-10-42)49-15-11-45(12-16-49)53-65-55(71-28-32-80-33-29-71)51-38-63-73(57(51)67-53)47-19-24-69(25-20-47)40-43-6-3-2-4-7-43/h2-8,11-18,23,36,38-39,42,47-48H,9-10,19-22,24-35,37,40-41H2,1H3,(H,62,77)
• InChIKey: FUWOQVDNTMIDNQ-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 193.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.31
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
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 methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (CID 91174813) is methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is COC(=O)N(c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1)N(C(=O)NCC1CC1)c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1.

What is the InChIKey of methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

The InChIKey is FUWOQVDNTMIDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68N16O5/c1-79-60(78)76(50-17-13-46(14-18-50)54-66-56(72-30-34-81-35-31-72)52-39-64-74(58(52)68-54)48-21-26-70(27-22-48)41-44-8-5-23-61-36-44)75(59(77)62-37-42-9-10-42)49-15-11-45(12-16-49)53-65-55(71-28-32-80-33-29-71)51-38-63-73(57(51)67-53)47-19-24-69(25-20-47)40-43-6-3-2-4-7-43/h2-8,11-18,23,36,38-39,42,47-48H,9-10,19-22,24-35,37,40-41H2,1H3,(H,62,77).

What are the key properties of methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?

methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 1093.31 g/mol, XLogP of 8.16, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(cyclopropylmethylcarbamoyl)anilino]-N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 91174813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).