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

C23H19Cl2F2N7O — CID 156805639

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

6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 156805639) has the molecular formula C23H19Cl2F2N7O and a molecular weight of 518.36 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-carboxamide.

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-carboxamide
• PubChem CID: 156805639
• Molecular Formula: C23H19Cl2F2N7O
• Molecular Weight: 518.36 g/mol
• Exact Mass: 517.10
• IUPAC Name: 6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• SMILES: NC(=O)c1nc(N2CCC(N)(c3c(F)cccc3F)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
• InChI: InChI=1S/C23H19Cl2F2N7O/c24-12-4-1-3-11(17(12)25)18-15-19(20(28)35)30-22(31-21(15)33-32-18)34-9-7-23(29,8-10-34)16-13(26)5-2-6-14(16)27/h1-6H,7-10,29H2,(H2,28,35)(H,30,31,32,33)
• InChIKey: MUYSBJQCIPZCSX-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 126.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.36
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
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-carboxamide?

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-carboxamide (CID 156805639) is 6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

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-carboxamide?

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-carboxamide is NC(=O)c1nc(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-carboxamide?

The InChIKey is MUYSBJQCIPZCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F2N7O/c24-12-4-1-3-11(17(12)25)18-15-19(20(28)35)30-22(31-21(15)33-32-18)34-9-7-23(29,8-10-34)16-13(26)5-2-6-14(16)27/h1-6H,7-10,29H2,(H2,28,35)(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-carboxamide?

6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 518.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 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-carboxamide is sourced from PubChem (CID 156805639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).