6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C23H17Cl2F2N7 — CID 156805745

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

6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 156805745) has the molecular formula C23H17Cl2F2N7 and a molecular weight of 500.34 g/mol. Its IUPAC name is 6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
• PubChem CID: 156805745
• Molecular Formula: C23H17Cl2F2N7
• Molecular Weight: 500.34 g/mol
• Exact Mass: 499.09
• IUPAC Name: 6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
• SMILES: N#Cc1nc(N2CCC(N)(c3c(F)cccc3F)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
• InChI: InChI=1S/C23H17Cl2F2N7/c24-13-4-1-3-12(19(13)25)20-17-16(11-28)30-22(31-21(17)33-32-20)34-9-7-23(29,8-10-34)18-14(26)5-2-6-15(18)27/h1-6H,7-10,29H2,(H,30,31,32,33)
• InChIKey: ZWMFQRIBDJUNBW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 107.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.34
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 156805745) is 6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

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

The canonical SMILES for 6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1nc(N2CCC(N)(c3c(F)cccc3F)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12.

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

The InChIKey is ZWMFQRIBDJUNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F2N7/c24-13-4-1-3-12(19(13)25)20-17-16(11-28)30-22(31-21(17)33-32-20)34-9-7-23(29,8-10-34)18-14(26)5-2-6-15(18)27/h1-6H,7-10,29H2,(H,30,31,32,33).

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

6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 500.34 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 156805745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).