(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol

C90H117ClF3N21O7 — CID 158373481

About (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol (PubChem CID 158373481) has the molecular formula C90H117ClF3N21O7 and a molecular weight of 1697.51 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol
• PubChem CID: 158373481
• Molecular Formula: C90H117ClF3N21O7
• Molecular Weight: 1697.51 g/mol
• Exact Mass: 1695.91
• IUPAC Name: (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol
• SMILES: CC(C)(C)c1ccc2nc(CCC3CC(N(CC4CCC4)C[C@H]4C[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)[nH]c2c1.CC(C)N(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1.Cc1cc2[nH]c(CCC3CC(N(C)C[C@H]4C[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)nc2cc1Cl
• InChI: InChI=1S/C34H47N7O2.C29H36F3N7O3.C27H34ClN7O2/c1-34(2,3)23-8-9-26-27(16-23)39-29(38-26)10-7-21-13-24(14-21)40(17-20-5-4-6-20)18-22-15-28(31(43)30(22)42)41-12-11-25-32(35)36-19-37-33(25)41;1-15(2)39(13-17-11-23(26(41)25(17)40)38-8-7-20-27(33)34-14-35-28(20)38)18-9-16(10-18)3-6-24-36-21-5-4-19(12-22(21)37-24)42-29(30,31)32;1-14-7-20-21(11-19(14)28)33-23(32-20)4-3-15-8-17(9-15)34(2)12-16-10-22(25(37)24(16)36)35-6-5-18-26(29)30-13-31-27(18)35/h8-9,11-12,16,19-22,24,28,30-31,42-43H,4-7,10,13-15,17-18H2,1-3H3,(H,38,39)(H2,35,36,37);4-5,7-8,12,14-18,23,25-26,40-41H,3,6,9-11,13H2,1-2H3,(H,36,37)(H2,33,34,35);5-7,11,13,15-17,22,24-25,36-37H,3-4,8-10,12H2,1-2H3,(H,32,33)(H2,29,30,31)/t21?,22-,24?,28-,30-,31+;16?,17-,18?,23-,25-,26+;15?,16-,17?,22-,24-,25+/m111/s1
• InChIKey: GUXHUSDKSRDPED-MWUXKXMGSA-N
• XLogP: 12.65
• TPSA: 396.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1697.51
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol (CID 158373481) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol is CC(C)(C)c1ccc2nc(CCC3CC(N(CC4CCC4)C[C@H]4C[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)[nH]c2c1.CC(C)N(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1.Cc1cc2[nH]c(CCC3CC(N(C)C[C@H]4C[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)nc2cc1Cl.

What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol?

The InChIKey is GUXHUSDKSRDPED-MWUXKXMGSA-N. The full InChI is InChI=1S/C34H47N7O2.C29H36F3N7O3.C27H34ClN7O2/c1-34(2,3)23-8-9-26-27(16-23)39-29(38-26)10-7-21-13-24(14-21)40(17-20-5-4-6-20)18-22-15-28(31(43)30(22)42)41-12-11-25-32(35)36-19-37-33(25)41;1-15(2)39(13-17-11-23(26(41)25(17)40)38-8-7-20-27(33)34-14-35-28(20)38)18-9-16(10-18)3-6-24-36-21-5-4-19(12-22(21)37-24)42-29(30,31)32;1-14-7-20-21(11-19(14)28)33-23(32-20)4-3-15-8-17(9-15)34(2)12-16-10-22(25(37)24(16)36)35-6-5-18-26(29)30-13-31-27(18)35/h8-9,11-12,16,19-22,24,28,30-31,42-43H,4-7,10,13-15,17-18H2,1-3H3,(H,38,39)(H2,35,36,37);4-5,7-8,12,14-18,23,25-26,40-41H,3,6,9-11,13H2,1-2H3,(H,36,37)(H2,33,34,35);5-7,11,13,15-17,22,24-25,36-37H,3-4,8-10,12H2,1-2H3,(H,32,33)(H2,29,30,31)/t21?,22-,24?,28-,30-,31+;16?,17-,18?,23-,25-,26+;15?,16-,17?,22-,24-,25+/m111/s1.

What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol has a molecular weight of 1697.51 g/mol, XLogP of 12.65, 25 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 158373481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).