2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile

C63H67FN32O7S3 — CID 157339151

About 2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 157339151) has the molecular formula C63H67FN32O7S3 and a molecular weight of 1499.64 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 157339151
• Molecular Formula: C63H67FN32O7S3
• Molecular Weight: 1499.64 g/mol
• Exact Mass: 1498.50
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCC(=O)N1CC(CC#N)(n2cnc(-c3ncnc4[nH]ncc34)c2)C1.CCS(=O)(=O)N1CC(C(F)C#N)(n2cc(-c3ncnc4[nH]ncc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cnc(-c3ncnc4[nH]ncc34)c2)C1.CCS(=O)(=O)N1CCC(CC#N)(n2cnc(-c3ncnc4[nH]ncc34)c2)CC1
• InChI: InChI=1S/C17H20N8O2S.C16H16N8O.C15H15FN8O2S.C15H16N8O2S/c1-2-28(26,27)25-7-4-17(3-6-18,5-8-25)24-10-14(21-12-24)15-13-9-22-23-16(13)20-11-19-15;1-2-13(25)23-7-16(8-23,3-4-17)24-6-12(20-10-24)14-11-5-21-22-15(11)19-9-18-14;1-2-27(25,26)23-7-15(8-23,12(16)3-17)24-6-10(4-21-24)13-11-5-20-22-14(11)19-9-18-13;1-2-26(24,25)23-7-15(8-23,3-4-16)22-6-12(19-10-22)13-11-5-20-21-14(11)18-9-17-13/h9-12H,2-5,7-8H2,1H3,(H,19,20,22,23);5-6,9-10H,2-3,7-8H2,1H3,(H,18,19,21,22);4-6,9,12H,2,7-8H2,1H3,(H,18,19,20,22);5-6,9-10H,2-3,7-8H2,1H3,(H,17,18,20,21)
• InChIKey: BGEQBILWXBRIRC-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 516.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1499.64
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile (CID 157339151) is 2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile is CCC(=O)N1CC(CC#N)(n2cnc(-c3ncnc4[nH]ncc34)c2)C1.CCS(=O)(=O)N1CC(C(F)C#N)(n2cc(-c3ncnc4[nH]ncc34)cn2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cnc(-c3ncnc4[nH]ncc34)c2)C1.CCS(=O)(=O)N1CCC(CC#N)(n2cnc(-c3ncnc4[nH]ncc34)c2)CC1.

What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is BGEQBILWXBRIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O2S.C16H16N8O.C15H15FN8O2S.C15H16N8O2S/c1-2-28(26,27)25-7-4-17(3-6-18,5-8-25)24-10-14(21-12-24)15-13-9-22-23-16(13)20-11-19-15;1-2-13(25)23-7-16(8-23,3-4-17)24-6-12(20-10-24)14-11-5-21-22-15(11)19-9-18-14;1-2-27(25,26)23-7-15(8-23,12(16)3-17)24-6-10(4-21-24)13-11-5-20-22-14(11)19-9-18-13;1-2-26(24,25)23-7-15(8-23,3-4-16)22-6-12(19-10-22)13-11-5-20-21-14(11)18-9-17-13/h9-12H,2-5,7-8H2,1H3,(H,19,20,22,23);5-6,9-10H,2-3,7-8H2,1H3,(H,18,19,21,22);4-6,9,12H,2,7-8H2,1H3,(H,18,19,20,22);5-6,9-10H,2-3,7-8H2,1H3,(H,17,18,20,21).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 1499.64 g/mol, XLogP of 3.28, 19 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 157339151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).