3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne

C127H104BCl4IN22O7Si2 — CID 160556480

About 3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne

3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne (PubChem CID 160556480) has the molecular formula C127H104BCl4IN22O7Si2 and a molecular weight of 2386.08 g/mol. Its IUPAC name is 3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne.

Molecular Properties

• Compound Name: 3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne
• PubChem CID: 160556480
• Molecular Formula: C127H104BCl4IN22O7Si2
• Molecular Weight: 2386.08 g/mol
• Exact Mass: 2382.59
• IUPAC Name: 3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne
• SMILES: C.C.C#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#C.C1COCCN1.CC#CC#CC#CC#CC#CC.C[Si](C)(C)CCOCn1cc(-c2cccc(C#N)c2)c2c(Cl)ncnc21.C[Si](C)(C)CCOCn1cc(I)c2c(Cl)ncnc21.N#Cc1cccc(-c2c[nH]c3ncnc(Cl)c23)c1.N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1.N#Cc1cccc(-c2cn(CO)c3ncnc(Cl)c23)c1.N#Cc1cccc(B(O)O)c1
• InChI: InChI=1S/C19H21ClN4OSi.C17H15N5O.C14H9ClN4O.C14H2.C13H7ClN4.C13H4.C12H17ClIN3OSi.C12H6.C7H6BNO2.C4H9NO.2CH4/c1-26(2,3)8-7-25-13-24-11-16(15-6-4-5-14(9-15)10-21)17-18(20)22-12-23-19(17)24;18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22;15-13-12-11(10-3-1-2-9(4-10)5-16)6-19(8-20)14(12)18-7-17-13;1-3-5-7-9-11-13-14-12-10-8-6-4-2;14-12-11-10(6-16-13(11)18-7-17-12)9-3-1-2-8(4-9)5-15;1-3-5-7-9-11-13-12-10-8-6-4-2;1-19(2,3)5-4-18-8-17-6-9(14)10-11(13)15-7-16-12(10)17;1-3-5-7-9-11-12-10-8-6-4-2;9-5-6-2-1-3-7(4-6)8(10)11;1-3-6-4-2-5-1;;/h4-6,9,11-12H,7-8,13H2,1-3H3;1-3,8,10-11H,4-7H2,(H,19,20,21);1-4,6-7,20H,8H2;1-2H;1-4,6-7H,(H,16,17,18);1H,2H3;6-7H,4-5,8H2,1-3H3;1-2H3;1-4,10-11H;5H,1-4H2;2*1H4
• InChIKey: QYTDLAAQGGOBSN-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 407.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2386.08
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne?

The IUPAC name of 3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne (CID 160556480) is 3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne.

What is the SMILES notation for 3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne?

The canonical SMILES for 3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne is C.C.C#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#C.C1COCCN1.CC#CC#CC#CC#CC#CC.C[Si](C)(C)CCOCn1cc(-c2cccc(C#N)c2)c2c(Cl)ncnc21.C[Si](C)(C)CCOCn1cc(I)c2c(Cl)ncnc21.N#Cc1cccc(-c2c[nH]c3ncnc(Cl)c23)c1.N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1.N#Cc1cccc(-c2cn(CO)c3ncnc(Cl)c23)c1.N#Cc1cccc(B(O)O)c1.

What is the InChIKey of 3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne?

The InChIKey is QYTDLAAQGGOBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OSi.C17H15N5O.C14H9ClN4O.C14H2.C13H7ClN4.C13H4.C12H17ClIN3OSi.C12H6.C7H6BNO2.C4H9NO.2CH4/c1-26(2,3)8-7-25-13-24-11-16(15-6-4-5-14(9-15)10-21)17-18(20)22-12-23-19(17)24;18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22;15-13-12-11(10-3-1-2-9(4-10)5-16)6-19(8-20)14(12)18-7-17-13;1-3-5-7-9-11-13-14-12-10-8-6-4-2;14-12-11-10(6-16-13(11)18-7-17-12)9-3-1-2-8(4-9)5-15;1-3-5-7-9-11-13-12-10-8-6-4-2;1-19(2,3)5-4-18-8-17-6-9(14)10-11(13)15-7-16-12(10)17;1-3-5-7-9-11-12-10-8-6-4-2;9-5-6-2-1-3-7(4-6)8(10)11;1-3-6-4-2-5-1;;/h4-6,9,11-12H,7-8,13H2,1-3H3;1-3,8,10-11H,4-7H2,(H,19,20,21);1-4,6-7,20H,8H2;1-2H;1-4,6-7H,(H,16,17,18);1H,2H3;6-7H,4-5,8H2,1-3H3;1-2H3;1-4,10-11H;5H,1-4H2;2*1H4.

What are the key properties of 3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne?

3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne has a molecular weight of 2386.08 g/mol, XLogP of 19.08, 17 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;2-[(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile;(3-cyanophenyl)boronic acid;dodeca-2,4,6,8,10-pentayne;methane;morpholine;3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne is sourced from PubChem (CID 160556480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).