1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

C32H32N6O3 — CID 118217319

About 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 118217319) has the molecular formula C32H32N6O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
• PubChem CID: 118217319
• Molecular Formula: C32H32N6O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.25
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(COc5ccccc5C)c4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C32H32N6O3/c1-21-7-3-4-11-28(21)40-19-23-8-5-10-27(17-23)41-26-14-12-24(13-15-26)30-29-31(33)34-20-35-32(29)38(36-30)25-9-6-16-37(18-25)22(2)39/h3-5,7-8,10-15,17,20,25H,6,9,16,18-19H2,1-2H3,(H2,33,34,35)/t25-/m1/s1
• InChIKey: DINCVYUAHYPXGX-RUZDIDTESA-N
• XLogP: 5.94
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (CID 118217319) is 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(COc5ccccc5C)c4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

The InChIKey is DINCVYUAHYPXGX-RUZDIDTESA-N. The full InChI is InChI=1S/C32H32N6O3/c1-21-7-3-4-11-28(21)40-19-23-8-5-10-27(17-23)41-26-14-12-24(13-15-26)30-29-31(33)34-20-35-32(29)38(36-30)25-9-6-16-37(18-25)22(2)39/h3-5,7-8,10-15,17,20,25H,6,9,16,18-19H2,1-2H3,(H2,33,34,35)/t25-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?

1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 548.65 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118217319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).