[1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate

C23H27ClN8O2 — CID 170319721

About [1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate

[1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate (PubChem CID 170319721) has the molecular formula C23H27ClN8O2 and a molecular weight of 482.98 g/mol. Its IUPAC name is [1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate.

Molecular Properties

• Compound Name: [1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate
• PubChem CID: 170319721
• Molecular Formula: C23H27ClN8O2
• Molecular Weight: 482.98 g/mol
• Exact Mass: 482.19
• IUPAC Name: [1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate
• SMILES: CC1(OC(N)=O)CCN(c2nc(C#N)c3c(-c4cccc(N)c4Cl)[nH]nc3n2)C(C(C)(C)C)C1
• InChI: InChI=1S/C23H27ClN8O2/c1-22(2,3)15-10-23(4,34-20(27)33)8-9-32(15)21-28-14(11-25)16-18(30-31-19(16)29-21)12-6-5-7-13(26)17(12)24/h5-7,15H,8-10,26H2,1-4H3,(H2,27,33)(H,28,29,30,31)
• InChIKey: AXYSIOPEZUHJDX-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 159.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.98
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate?

The IUPAC name of [1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate (CID 170319721) is [1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate.

What is the SMILES notation for [1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate?

The canonical SMILES for [1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate is CC1(OC(N)=O)CCN(c2nc(C#N)c3c(-c4cccc(N)c4Cl)[nH]nc3n2)C(C(C)(C)C)C1.

What is the InChIKey of [1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate?

The InChIKey is AXYSIOPEZUHJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O2/c1-22(2,3)15-10-23(4,34-20(27)33)8-9-32(15)21-28-14(11-25)16-18(30-31-19(16)29-21)12-6-5-7-13(26)17(12)24/h5-7,15H,8-10,26H2,1-4H3,(H2,27,33)(H,28,29,30,31).

What are the key properties of [1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate?

[1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate has a molecular weight of 482.98 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(3-amino-2-chlorophenyl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-tert-butyl-4-methylpiperidin-4-yl] carbamate is sourced from PubChem (CID 170319721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).