4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone

C59H65FN28O5S2 — CID 159693512

About 4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone

4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone (PubChem CID 159693512) has the molecular formula C59H65FN28O5S2 and a molecular weight of 1329.49 g/mol. Its IUPAC name is 4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone
• PubChem CID: 159693512
• Molecular Formula: C59H65FN28O5S2
• Molecular Weight: 1329.49 g/mol
• Exact Mass: 1328.51
• IUPAC Name: 4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone
• SMILES: [C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ncc34)cn2)CN(C2CCN(S(=O)(=O)CC)CC2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ncc34)cn2)CN(N2CCN(C(=O)c3ccnc(C)c3F)CC2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ncc34)cn2)CN(S(=O)(=O)CC)C1
• InChI: InChI=1S/C24H24FN11O.C20H25N9O2S.C15H16N8O2S/c1-16-20(25)18(3-4-27-16)23(37)33-5-7-34(8-6-33)35-13-24(14-35,12-26-2)36-11-17(9-31-36)21-19-10-30-32-22(19)29-15-28-21;1-3-32(30,31)28-6-4-16(5-7-28)27-12-20(13-27,11-21-2)29-10-15(8-25-29)18-17-9-24-26-19(17)23-14-22-18;1-3-26(24,25)22-8-15(9-22,7-16-2)23-6-11(4-20-23)13-12-5-19-21-14(12)18-10-17-13/h3-4,9-11,15H,5-8,12-14H2,1H3,(H,28,29,30,32);8-10,14,16H,3-7,11-13H2,1H3,(H,22,23,24,26);4-6,10H,3,7-9H2,1H3,(H,17,18,19,21)
• InChIKey: MWSDVTNZAONIJJ-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 347.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1329.49
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone?

The IUPAC name of 4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone (CID 159693512) is 4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone.

What is the SMILES notation for 4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone?

The canonical SMILES for 4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone is [C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ncc34)cn2)CN(C2CCN(S(=O)(=O)CC)CC2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ncc34)cn2)CN(N2CCN(C(=O)c3ccnc(C)c3F)CC2)C1.[C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ncc34)cn2)CN(S(=O)(=O)CC)C1.

What is the InChIKey of 4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone?

The InChIKey is MWSDVTNZAONIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN11O.C20H25N9O2S.C15H16N8O2S/c1-16-20(25)18(3-4-27-16)23(37)33-5-7-34(8-6-33)35-13-24(14-35,12-26-2)36-11-17(9-31-36)21-19-10-30-32-22(19)29-15-28-21;1-3-32(30,31)28-6-4-16(5-7-28)27-12-20(13-27,11-21-2)29-10-15(8-25-29)18-17-9-24-26-19(17)23-14-22-18;1-3-26(24,25)22-8-15(9-22,7-16-2)23-6-11(4-20-23)13-12-5-19-21-14(12)18-10-17-13/h3-4,9-11,15H,5-8,12-14H2,1H3,(H,28,29,30,32);8-10,14,16H,3-7,11-13H2,1H3,(H,22,23,24,26);4-6,10H,3,7-9H2,1H3,(H,17,18,19,21).

What are the key properties of 4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone?

4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone has a molecular weight of 1329.49 g/mol, XLogP of 2.82, 16 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[1-ethylsulfonyl-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;4-[1-[1-(1-ethylsulfonylpiperidin-4-yl)-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrazolo[3,4-d]pyrimidine;(3-fluoro-2-methyl-4-pyridinyl)-[4-[3-(isocyanomethyl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 159693512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).