(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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol

C112H141ClF5N27O10 — CID 158459171

About (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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-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-(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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol (PubChem CID 158459171) has the molecular formula C112H141ClF5N27O10 and a molecular weight of 2155.98 g/mol. Its IUPAC name is (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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-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-(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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol
• PubChem CID: 158459171
• Molecular Formula: C112H141ClF5N27O10
• Molecular Weight: 2155.98 g/mol
• Exact Mass: 2154.10
• IUPAC Name: (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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol
• SMILES: CC(C)N(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCC2=Nc3cc(OC(F)(F)F)ccc3C2)C1.CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(C)(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.Cc1ccc2nc(CCC3CC(N(C)C[C@H]4C[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)[nH]c2c1
• InChI: InChI=1S/C30H37F3N6O3.C28H35F2N7O3.C27H34ClN7O2.C27H35N7O2/c1-16(2)39(14-19-12-25(27(41)26(19)40)38-8-7-23-28(34)35-15-36-29(23)38)21-9-17(10-21)3-5-20-11-18-4-6-22(13-24(18)37-20)42-30(31,32)33;1-28(29,30)40-18-4-5-20-21(12-18)35-23(34-20)6-3-15-9-17(10-15)36(2)13-16-11-22(25(39)24(16)38)37-8-7-19-26(31)32-14-33-27(19)37;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;1-15-3-5-20-21(9-15)32-23(31-20)6-4-16-10-18(11-16)33(2)13-17-12-22(25(36)24(17)35)34-8-7-19-26(28)29-14-30-27(19)34/h4,6-8,13,15-17,19,21,25-27,40-41H,3,5,9-12,14H2,1-2H3,(H2,34,35,36);4-5,7-8,12,14-17,22,24-25,38-39H,3,6,9-11,13H2,1-2H3,(H,34,35)(H2,31,32,33);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);3,5,7-9,14,16-18,22,24-25,35-36H,4,6,10-13H2,1-2H3,(H,31,32)(H2,28,29,30)/t17?,19-,21?,25-,26-,27+;2*15?,16-,17?,22-,24-,25+;16?,17-,18?,22-,24-,25+/m1111/s1
• InChIKey: HEYLKLREIJCYNS-GZFHRGCKSA-N
• XLogP: 14.60
• TPSA: 518.58 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2155.98
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

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-(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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-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-(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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol (CID 158459171) is (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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-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-(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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-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-(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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol is CC(C)N(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCC2=Nc3cc(OC(F)(F)F)ccc3C2)C1.CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(OC(C)(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.Cc1ccc2nc(CCC3CC(N(C)C[C@H]4C[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)[nH]c2c1.

What is the InChIKey of (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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol?

The InChIKey is HEYLKLREIJCYNS-GZFHRGCKSA-N. The full InChI is InChI=1S/C30H37F3N6O3.C28H35F2N7O3.C27H34ClN7O2.C27H35N7O2/c1-16(2)39(14-19-12-25(27(41)26(19)40)38-8-7-23-28(34)35-15-36-29(23)38)21-9-17(10-21)3-5-20-11-18-4-6-22(13-24(18)37-20)42-30(31,32)33;1-28(29,30)40-18-4-5-20-21(12-18)35-23(34-20)6-3-15-9-17(10-15)36(2)13-16-11-22(25(39)24(16)38)37-8-7-19-26(31)32-14-33-27(19)37;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;1-15-3-5-20-21(9-15)32-23(31-20)6-4-16-10-18(11-16)33(2)13-17-12-22(25(36)24(17)35)34-8-7-19-26(28)29-14-30-27(19)34/h4,6-8,13,15-17,19,21,25-27,40-41H,3,5,9-12,14H2,1-2H3,(H2,34,35,36);4-5,7-8,12,14-17,22,24-25,38-39H,3,6,9-11,13H2,1-2H3,(H,34,35)(H2,31,32,33);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);3,5,7-9,14,16-18,22,24-25,35-36H,4,6,10-13H2,1-2H3,(H,31,32)(H2,28,29,30)/t17?,19-,21?,25-,26-,27+;2*15?,16-,17?,22-,24-,25+;16?,17-,18?,22-,24-,25+/m1111/s1.

What are the key properties of (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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-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-(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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol has a molecular weight of 2155.98 g/mol, XLogP of 14.60, 32 rotatable bonds, 15 hydrogen bond donors, and 34 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-(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-[[[3-[2-[6-(1,1-difluoroethoxy)-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-[[methyl-[3-[2-(6-methyl-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-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-3H-indol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 158459171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).