2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile

C72H72ClN25O8S4 — CID 157334780

About 2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile

2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 157334780) has the molecular formula C72H72ClN25O8S4 and a molecular weight of 1579.26 g/mol. Its IUPAC name is 2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 157334780
• Molecular Formula: C72H72ClN25O8S4
• Molecular Weight: 1579.26 g/mol
• Exact Mass: 1577.46
• IUPAC Name: 2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(C)c(-c3ncnc4[nH]ccc34)c2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(Cl)c(-c3ncnc4[nH]ccc34)c2)C1.[C-]#[N+]c1cc(-c2ccnc3[nH]ccc23)cn1C1(CC#N)CN(S(=O)(=O)CC)C1.[C-]#[N+]c1cn(C2(CC#N)CN(S(=O)(=O)CC)C2)cc1-c1ncnc2[nH]ccc12
• InChI: InChI=1S/C19H18N6O2S.C18H17N7O2S.C18H20N6O2S.C17H17ClN6O2S/c1-3-28(26,27)24-12-19(13-24,6-7-20)25-11-14(10-17(25)21-2)15-4-8-22-18-16(15)5-9-23-18;1-3-28(26,27)25-10-18(11-25,5-6-19)24-8-14(15(9-24)20-2)16-13-4-7-21-17(13)23-12-22-16;1-3-27(25,26)24-10-18(11-24,5-6-19)23-8-13(2)15(9-23)16-14-4-7-20-17(14)22-12-21-16;1-2-27(25,26)24-9-17(10-24,4-5-19)23-7-13(14(18)8-23)15-12-3-6-20-16(12)22-11-21-15/h4-5,8-11H,3,6,12-13H2,1H3,(H,22,23);4,7-9,12H,3,5,10-11H2,1H3,(H,21,22,23);4,7-9,12H,3,5,10-11H2,1-2H3,(H,20,21,22);3,6-8,11H,2,4,9-10H2,1H3,(H,20,21,22)
• InChIKey: BFSCOEHKCYHWHA-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 426.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.26
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile (CID 157334780) is 2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(C)c(-c3ncnc4[nH]ccc34)c2)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc(Cl)c(-c3ncnc4[nH]ccc34)c2)C1.[C-]#[N+]c1cc(-c2ccnc3[nH]ccc23)cn1C1(CC#N)CN(S(=O)(=O)CC)C1.[C-]#[N+]c1cn(C2(CC#N)CN(S(=O)(=O)CC)C2)cc1-c1ncnc2[nH]ccc12.

What is the InChIKey of 2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is BFSCOEHKCYHWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S.C18H17N7O2S.C18H20N6O2S.C17H17ClN6O2S/c1-3-28(26,27)24-12-19(13-24,6-7-20)25-11-14(10-17(25)21-2)15-4-8-22-18-16(15)5-9-23-18;1-3-28(26,27)25-10-18(11-25,5-6-19)24-8-14(15(9-24)20-2)16-13-4-7-21-17(13)23-12-22-16;1-3-27(25,26)24-10-18(11-24,5-6-19)23-8-13(2)15(9-23)16-14-4-7-20-17(14)22-12-21-16;1-2-27(25,26)24-9-17(10-24,4-5-19)23-7-13(14(18)8-23)15-12-3-6-20-16(12)22-11-21-15/h4-5,8-11H,3,6,12-13H2,1H3,(H,22,23);4,7-9,12H,3,5,10-11H2,1H3,(H,21,22,23);4,7-9,12H,3,5,10-11H2,1-2H3,(H,20,21,22);3,6-8,11H,2,4,9-10H2,1H3,(H,20,21,22).

What are the key properties of 2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?

2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 1579.26 g/mol, XLogP of 9.47, 20 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[2-isocyano-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 157334780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).