2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile

C99H133BClN25O11S3Si4 — CID 157345804

About 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile

2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile (PubChem CID 157345804) has the molecular formula C99H133BClN25O11S3Si4 and a molecular weight of 2104.13 g/mol. Its IUPAC name is 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile
• PubChem CID: 157345804
• Molecular Formula: C99H133BClN25O11S3Si4
• Molecular Weight: 2104.13 g/mol
• Exact Mass: 2101.86
• IUPAC Name: 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile
• SMILES: CC(C)[Si](C(C)C)(C(C)C)n1cc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1.CCS(=O)(=O)N1CC(=CC#N)C1.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.[C-]#[N+]C1=CC(C2(CC#N)CN(S(=O)(=O)CC)C2)C=C1c1ncnc2[nH]ccc12.[C-]#[N+]c1c[nH]cc1-c1ncnc2c1ccn2COCC[Si](C)(C)C.[C-]#[N+]c1cn(C2(CC#N)CN(S(=O)(=O)CC)C2)cc1-c1ncnc2c1ccn2COCC[Si](C)(C)C
• InChI: InChI=1S/C24H31N7O3SSi.C20H35BN2O2Si.C19H18N6O2S.C17H21N5OSi.C12H18ClN3OSi.C7H10N2O2S/c1-6-35(32,33)31-15-24(16-31,8-9-25)30-13-20(21(14-30)26-2)22-19-7-10-29(23(19)28-17-27-22)18-34-11-12-36(3,4)5;1-14(2)26(15(3)4,16(5)6)23-12-17(11-22)18(13-23)21-24-19(7,8)20(9,10)25-21;1-3-28(26,27)25-10-19(11-25,5-6-20)13-8-15(16(9-13)21-2)17-14-4-7-22-18(14)24-12-23-17;1-18-15-10-19-9-14(15)16-13-5-6-22(17(13)21-11-20-16)12-23-7-8-24(2,3)4;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;1-2-12(10,11)9-5-7(6-9)3-4-8/h7,10,13-14,17H,6,8,11-12,15-16,18H2,1,3-5H3;12-16H,1-10H3;4,7-9,12-13H,3,5,10-11H2,1H3,(H,22,23,24);5-6,9-11,19H,7-8,12H2,2-4H3;4-5,8H,6-7,9H2,1-3H3;3H,2,5-6H2,1H3
• InChIKey: BGYKINOGZLLXDO-UHFFFAOYSA-N
• XLogP: 18.85
• TPSA: 425.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2104.13
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile?

The IUPAC name of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile (CID 157345804) is 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile.

What is the SMILES notation for 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile?

The canonical SMILES for 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile is CC(C)[Si](C(C)C)(C(C)C)n1cc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1.CCS(=O)(=O)N1CC(=CC#N)C1.C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.[C-]#[N+]C1=CC(C2(CC#N)CN(S(=O)(=O)CC)C2)C=C1c1ncnc2[nH]ccc12.[C-]#[N+]c1c[nH]cc1-c1ncnc2c1ccn2COCC[Si](C)(C)C.[C-]#[N+]c1cn(C2(CC#N)CN(S(=O)(=O)CC)C2)cc1-c1ncnc2c1ccn2COCC[Si](C)(C)C.

What is the InChIKey of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile?

The InChIKey is BGYKINOGZLLXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3SSi.C20H35BN2O2Si.C19H18N6O2S.C17H21N5OSi.C12H18ClN3OSi.C7H10N2O2S/c1-6-35(32,33)31-15-24(16-31,8-9-25)30-13-20(21(14-30)26-2)22-19-7-10-29(23(19)28-17-27-22)18-34-11-12-36(3,4)5;1-14(2)26(15(3)4,16(5)6)23-12-17(11-22)18(13-23)21-24-19(7,8)20(9,10)25-21;1-3-28(26,27)25-10-19(11-25,5-6-20)13-8-15(16(9-13)21-2)17-14-4-7-22-18(14)24-12-23-17;1-18-15-10-19-9-14(15)16-13-5-6-22(17(13)21-11-20-16)12-23-7-8-24(2,3)4;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;1-2-12(10,11)9-5-7(6-9)3-4-8/h7,10,13-14,17H,6,8,11-12,15-16,18H2,1,3-5H3;12-16H,1-10H3;4,7-9,12-13H,3,5,10-11H2,1H3,(H,22,23,24);5-6,9-11,19H,7-8,12H2,2-4H3;4-5,8H,6-7,9H2,1-3H3;3H,2,5-6H2,1H3.

What are the key properties of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile?

2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile has a molecular weight of 2104.13 g/mol, XLogP of 18.85, 33 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;2-(1-ethylsulfonylazetidin-3-ylidene)acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopenta-2,4-dien-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[3-isocyano-4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[[4-(4-isocyano-1H-pyrrol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrole-3-carbonitrile is sourced from PubChem (CID 157345804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).