(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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol

C110H133ClF9N27O8 — CID 158617339

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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol (PubChem CID 158617339) has the molecular formula C110H133ClF9N27O8 and a molecular weight of 2167.89 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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol
• PubChem CID: 158617339
• Molecular Formula: C110H133ClF9N27O8
• Molecular Weight: 2167.89 g/mol
• Exact Mass: 2166.04
• 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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol
• SMILES: CN(CC1CC(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)C1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(C2=Nc3cc(Cl)c(C(F)(F)F)cc3C2)C1.CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(F)(F)F)cc3[nH]2)C1
• InChI: InChI=1S/C30H41N7O2.2C27H32F3N7O2.C26H28ClF3N6O2/c1-30(2,3)19-6-7-22-23(14-19)35-25(34-22)8-5-17-11-20(12-17)36(4)15-18-13-24(27(39)26(18)38)37-10-9-21-28(31)32-16-33-29(21)37;1-36(12-15-10-21(24(39)23(15)38)37-7-6-18-25(31)32-13-33-26(18)37)17-8-14(9-17)2-5-22-34-19-4-3-16(27(28,29)30)11-20(19)35-22;1-36(12-16-9-21(24(39)23(16)38)37-5-4-18-25(31)32-13-33-26(18)37)11-15-6-14(7-15)8-22-34-19-3-2-17(27(28,29)30)10-20(19)35-22;1-35(10-14-8-21(23(38)22(14)37)36-3-2-16-24(31)32-11-33-25(16)36)15-4-12(5-15)19-7-13-6-17(26(28,29)30)18(27)9-20(13)34-19/h6-7,9-10,14,16-18,20,24,26-27,38-39H,5,8,11-13,15H2,1-4H3,(H,34,35)(H2,31,32,33);3-4,6-7,11,13-15,17,21,23-24,38-39H,2,5,8-10,12H2,1H3,(H,34,35)(H2,31,32,33);2-5,10,13-16,21,23-24,38-39H,6-9,11-12H2,1H3,(H,34,35)(H2,31,32,33);2-3,6,9,11-12,14-15,21-23,37-38H,4-5,7-8,10H2,1H3,(H2,31,32,33)/t17?,18-,20?,24-,26-,27+;14?,15-,17?,21-,23-,24+;14?,15?,16-,21-,23-,24+;12?,14-,15?,21-,22-,23+/m1111/s1
• InChIKey: HXNYZHGNDAVMNB-ISBXDOIWSA-N
• XLogP: 14.75
• TPSA: 500.12 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2167.89
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol (CID 158617339) 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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol is CN(CC1CC(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)C1)C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(C2=Nc3cc(Cl)c(C(F)(F)F)cc3C2)C1.CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(F)(F)F)cc3[nH]2)C1.

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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol?

The InChIKey is HXNYZHGNDAVMNB-ISBXDOIWSA-N. The full InChI is InChI=1S/C30H41N7O2.2C27H32F3N7O2.C26H28ClF3N6O2/c1-30(2,3)19-6-7-22-23(14-19)35-25(34-22)8-5-17-11-20(12-17)36(4)15-18-13-24(27(39)26(18)38)37-10-9-21-28(31)32-16-33-29(21)37;1-36(12-15-10-21(24(39)23(15)38)37-7-6-18-25(31)32-13-33-26(18)37)17-8-14(9-17)2-5-22-34-19-4-3-16(27(28,29)30)11-20(19)35-22;1-36(12-16-9-21(24(39)23(16)38)37-5-4-18-25(31)32-13-33-26(18)37)11-15-6-14(7-15)8-22-34-19-3-2-17(27(28,29)30)10-20(19)35-22;1-35(10-14-8-21(23(38)22(14)37)36-3-2-16-24(31)32-11-33-25(16)36)15-4-12(5-15)19-7-13-6-17(26(28,29)30)18(27)9-20(13)34-19/h6-7,9-10,14,16-18,20,24,26-27,38-39H,5,8,11-13,15H2,1-4H3,(H,34,35)(H2,31,32,33);3-4,6-7,11,13-15,17,21,23-24,38-39H,2,5,8-10,12H2,1H3,(H,34,35)(H2,31,32,33);2-5,10,13-16,21,23-24,38-39H,6-9,11-12H2,1H3,(H,34,35)(H2,31,32,33);2-3,6,9,11-12,14-15,21-23,37-38H,4-5,7-8,10H2,1H3,(H2,31,32,33)/t17?,18-,20?,24-,26-,27+;14?,15-,17?,21-,23-,24+;14?,15?,16-,21-,23-,24+;12?,14-,15?,21-,22-,23+/m1111/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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol has a molecular weight of 2167.89 g/mol, XLogP of 14.75, 26 rotatable bonds, 15 hydrogen bond donors, and 32 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]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[6-chloro-5-(trifluoromethyl)-3H-indol-2-yl]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-(trifluoromethyl)-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-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 158617339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).