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

C58H60F6N14O4 — CID 158895503

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 158895503) has the molecular formula C58H60F6N14O4 and a molecular weight of 1131.20 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: 158895503
• Molecular Formula: C58H60F6N14O4
• Molecular Weight: 1131.20 g/mol
• Exact Mass: 1130.48
• 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.O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1)C(F)(F)F
• InChI: InChI=1S/2C29H30F3N7O2/c2*30-29(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/h2*1-9,18,23H,10-17,19H2,(H,34,40)
• InChIKey: JETYPAZHHPZBBM-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 176.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.20
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 158895503) 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.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 JETYPAZHHPZBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H30F3N7O2/c2*30-29(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/h2*1-9,18,23H,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 1131.20 g/mol, XLogP of 9.34, 12 rotatable bonds, 2 hydrogen bond donors, and 16 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 158895503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).