N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide

C28H31Cl2FN8O2S — CID 20817395

About N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide

N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide (PubChem CID 20817395) has the molecular formula C28H31Cl2FN8O2S and a molecular weight of 633.58 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
• PubChem CID: 20817395
• Molecular Formula: C28H31Cl2FN8O2S
• Molecular Weight: 633.58 g/mol
• Exact Mass: 632.17
• IUPAC Name: N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
• SMILES: CN1CCC(N2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(Cl)cccc5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C28H31Cl2FN8O2S/c1-37-11-7-18(8-12-37)38-13-9-19(10-14-38)39-28-24(27(32)33-16-34-28)25(35-39)17-5-6-23(22(31)15-17)36-42(40,41)26-20(29)3-2-4-21(26)30/h2-6,15-16,18-19,36H,7-14H2,1H3,(H2,32,33,34)
• InChIKey: DDMNXQAMLJQDCL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide?

The IUPAC name of N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide (CID 20817395) is N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide.

What is the SMILES notation for N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide?

The canonical SMILES for N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide is CN1CCC(N2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(Cl)cccc5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide?

The InChIKey is DDMNXQAMLJQDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2FN8O2S/c1-37-11-7-18(8-12-37)38-13-9-19(10-14-38)39-28-24(27(32)33-16-34-28)25(35-39)17-5-6-23(22(31)15-17)36-42(40,41)26-20(29)3-2-4-21(26)30/h2-6,15-16,18-19,36H,7-14H2,1H3,(H2,32,33,34).

What are the key properties of N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide?

N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide has a molecular weight of 633.58 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide is sourced from PubChem (CID 20817395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).