6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C23H27Cl2N7O2S2 — CID 166652880

About 6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 166652880) has the molecular formula C23H27Cl2N7O2S2 and a molecular weight of 568.56 g/mol. Its IUPAC name is 6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
• PubChem CID: 166652880
• Molecular Formula: C23H27Cl2N7O2S2
• Molecular Weight: 568.56 g/mol
• Exact Mass: 567.10
• IUPAC Name: 6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
• SMILES: CC(C)(C)SNC1(CS(C)(=O)=O)CCN(c2nc(C#N)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
• InChI: InChI=1S/C23H27Cl2N7O2S2/c1-22(2,3)35-31-23(13-36(4,33)34)8-10-32(11-9-23)21-27-16(12-26)17-19(29-30-20(17)28-21)14-6-5-7-15(24)18(14)25/h5-7,31H,8-11,13H2,1-4H3,(H,27,28,29,30)
• InChIKey: JOQGGKAHPYTFKO-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 127.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

The IUPAC name of 6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166652880) is 6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

What is the SMILES notation for 6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

The canonical SMILES for 6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is CC(C)(C)SNC1(CS(C)(=O)=O)CCN(c2nc(C#N)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.

What is the InChIKey of 6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

The InChIKey is JOQGGKAHPYTFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N7O2S2/c1-22(2,3)35-31-23(13-36(4,33)34)8-10-32(11-9-23)21-27-16(12-26)17-19(29-30-20(17)28-21)14-6-5-7-15(24)18(14)25/h5-7,31H,8-11,13H2,1-4H3,(H,27,28,29,30).

What are the key properties of 6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?

6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 568.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166652880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).