N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide

C29H30F3N7O2 — CID 25196447

About N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide

N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 25196447) has the molecular formula C29H30F3N7O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 25196447
• Molecular Formula: C29H30F3N7O2
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.24
• IUPAC Name: N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide
• SMILES: O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)C(F)(F)F
• InChI: InChI=1S/C29H30F3N7O2/c30-29(31,32)28(40)34-22-8-6-21(7-9-22)25-35-26(38-14-16-41-17-15-38)24-18-33-39(27(24)36-25)23-10-12-37(13-11-23)19-20-4-2-1-3-5-20/h1-9,18,23H,10-17,19H2,(H,34,40)
• InChIKey: HEUGKCBDNMXWHE-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide (CID 25196447) is N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide is O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)C(F)(F)F.

What is the InChIKey of N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide?

The InChIKey is HEUGKCBDNMXWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O2/c30-29(31,32)28(40)34-22-8-6-21(7-9-22)25-35-26(38-14-16-41-17-15-38)24-18-33-39(27(24)36-25)23-10-12-37(13-11-23)19-20-4-2-1-3-5-20/h1-9,18,23H,10-17,19H2,(H,34,40).

What are the key properties of N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide?

N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 565.60 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 25196447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).