benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine

C139H139BrCl2F9I2N27O14S4Zn — CID 158145587

About benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine

benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 158145587) has the molecular formula C139H139BrCl2F9I2N27O14S4Zn and a molecular weight of 3181.07 g/mol. Its IUPAC name is benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 158145587
• Molecular Formula: C139H139BrCl2F9I2N27O14S4Zn
• Molecular Weight: 3181.07 g/mol
• Exact Mass: 3175.57
• IUPAC Name: benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1ccc(C(O)c2cn(S(=O)(=O)c3ccccc3)c3ncnc(C4CCCC4)c23)cn1.CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1ccc(C=O)cn1.Clc1ncnc2[nH]ccc12.Ic1c[nH]c2ncnc(C3CCCC3)c12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(Cc2ccc(NCc3ccc(C(F)(F)F)nc3)nc2)c2c(C3CCCC3)ncnc21.O=S(=O)(c1ccccc1)n1cc(I)c2c(C3CCCC3)ncnc21.[CH-]1CCCC1.[Zn+]Br.c1nc(C2CCCC2)c2cc[nH]c2n1
• InChI: InChI=1S/C35H35F3N6O5S.C30H27F3N6O2S.C18H18F3N3O3.C17H16IN3O2S.C11H12IN3.C11H13N3.C6H4ClN3.C6H5ClO2S.C5H9.BrH.Zn/c1-34(2,3)49-33(46)43(19-22-13-15-27(39-17-22)35(36,37)38)28-16-14-24(18-40-28)31(45)26-20-44(50(47,48)25-11-5-4-6-12-25)32-29(26)30(41-21-42-32)23-9-7-8-10-23;31-30(32,33)25-12-10-21(16-34-25)17-36-26-13-11-20(15-35-26)14-23-18-39(42(40,41)24-8-2-1-3-9-24)29-27(23)28(37-19-38-29)22-6-4-5-7-22;1-17(2,3)27-16(26)24(15-7-5-13(11-25)9-23-15)10-12-4-6-14(22-8-12)18(19,20)21;18-14-10-21(24(22,23)13-8-2-1-3-9-13)17-15(14)16(19-11-20-17)12-6-4-5-7-12;12-8-5-13-11-9(8)10(14-6-15-11)7-3-1-2-4-7;1-2-4-8(3-1)10-9-5-6-12-11(9)14-7-13-10;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1;;/h4-6,11-18,20-21,23,31,45H,7-10,19H2,1-3H3;1-3,8-13,15-16,18-19,22H,4-7,14,17H2,(H,35,36);4-9,11H,10H2,1-3H3;1-3,8-12H,4-7H2;5-7H,1-4H2,(H,13,14,15);5-8H,1-4H2,(H,12,13,14);1-3H,(H,8,9,10);1-5H;1H,2-5H2;1H;/q;;;;;;;;-1;;+2/p-1
• InChIKey: FUMABKPCUNPPNP-UHFFFAOYSA-M
• XLogP: 33.34
• TPSA: 539.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3181.07
LogP ≤ 5	33.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine (CID 158145587) is benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine is CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1ccc(C(O)c2cn(S(=O)(=O)c3ccccc3)c3ncnc(C4CCCC4)c23)cn1.CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1ccc(C=O)cn1.Clc1ncnc2[nH]ccc12.Ic1c[nH]c2ncnc(C3CCCC3)c12.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(Cc2ccc(NCc3ccc(C(F)(F)F)nc3)nc2)c2c(C3CCCC3)ncnc21.O=S(=O)(c1ccccc1)n1cc(I)c2c(C3CCCC3)ncnc21.[CH-]1CCCC1.[Zn+]Br.c1nc(C2CCCC2)c2cc[nH]c2n1.

What is the InChIKey of benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is FUMABKPCUNPPNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H35F3N6O5S.C30H27F3N6O2S.C18H18F3N3O3.C17H16IN3O2S.C11H12IN3.C11H13N3.C6H4ClN3.C6H5ClO2S.C5H9.BrH.Zn/c1-34(2,3)49-33(46)43(19-22-13-15-27(39-17-22)35(36,37)38)28-16-14-24(18-40-28)31(45)26-20-44(50(47,48)25-11-5-4-6-12-25)32-29(26)30(41-21-42-32)23-9-7-8-10-23;31-30(32,33)25-12-10-21(16-34-25)17-36-26-13-11-20(15-35-26)14-23-18-39(42(40,41)24-8-2-1-3-9-24)29-27(23)28(37-19-38-29)22-6-4-5-7-22;1-17(2,3)27-16(26)24(15-7-5-13(11-25)9-23-15)10-12-4-6-14(22-8-12)18(19,20)21;18-14-10-21(24(22,23)13-8-2-1-3-9-13)17-15(14)16(19-11-20-17)12-6-4-5-7-12;12-8-5-13-11-9(8)10(14-6-15-11)7-3-1-2-4-7;1-2-4-8(3-1)10-9-5-6-12-11(9)14-7-13-10;7-5-4-1-2-8-6(4)10-3-9-5;7-10(8,9)6-4-2-1-3-5-6;1-2-4-5-3-1;;/h4-6,11-18,20-21,23,31,45H,7-10,19H2,1-3H3;1-3,8-13,15-16,18-19,22H,4-7,14,17H2,(H,35,36);4-9,11H,10H2,1-3H3;1-3,8-12H,4-7H2;5-7H,1-4H2,(H,13,14,15);5-8H,1-4H2,(H,12,13,14);1-3H,(H,8,9,10);1-5H;1H,2-5H2;1H;/q;;;;;;;;-1;;+2/p-1.

What are the key properties of benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine?

benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 3181.07 g/mol, XLogP of 33.34, 26 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonyl chloride;7-(benzenesulfonyl)-4-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine;5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]methyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine;bromozinc(1+);tert-butyl N-[5-[[7-(benzenesulfonyl)-4-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;cyclopentane;4-cyclopentyl-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 158145587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).