1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C63H64F3N17O5 — CID 87606160

About 1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 87606160) has the molecular formula C63H64F3N17O5 and a molecular weight of 1196.31 g/mol. Its IUPAC name is 1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 87606160
• Molecular Formula: C63H64F3N17O5
• Molecular Weight: 1196.31 g/mol
• Exact Mass: 1195.52
• IUPAC Name: 1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CN(C(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)c3n2)cc1)N(C(=O)Nc1ccccc1)c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
• InChI: InChI=1S/C63H64F3N17O5/c1-76(61(85)70-48-16-12-43(13-17-48)54-72-56(78-29-33-87-34-30-78)53-40-69-82(59(53)74-54)50-22-27-80(28-23-50)60(84)45-8-5-9-46(37-45)63(64,65)66)83(62(86)71-47-10-3-2-4-11-47)51-18-14-44(15-19-51)55-73-57(79-31-35-88-36-32-79)52-39-68-81(58(52)75-55)49-20-25-77(26-21-49)41-42-7-6-24-67-38-42/h2-19,24,37-40,49-50H,20-23,25-36,41H2,1H3,(H,70,85)(H,71,86)
• InChIKey: VQUCVOQGTYDYJE-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 213.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.31
LogP ≤ 5	9.82
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-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 87606160) is 1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CN(C(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)c3n2)cc1)N(C(=O)Nc1ccccc1)c1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1.

What is the InChIKey of 1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is VQUCVOQGTYDYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H64F3N17O5/c1-76(61(85)70-48-16-12-43(13-17-48)54-72-56(78-29-33-87-34-30-78)53-40-69-82(59(53)74-54)50-22-27-80(28-23-50)60(84)45-8-5-9-46(37-45)63(64,65)66)83(62(86)71-47-10-3-2-4-11-47)51-18-14-44(15-19-51)55-73-57(79-31-35-88-36-32-79)52-39-68-81(58(52)75-55)49-20-25-77(26-21-49)41-42-7-6-24-67-38-42/h2-19,24,37-40,49-50H,20-23,25-36,41H2,1H3,(H,70,85)(H,71,86).

What are the key properties of 1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?

1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 1196.31 g/mol, XLogP of 9.82, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-(phenylcarbamoyl)anilino]-3-[4-[4-morpholin-4-yl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 87606160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).