1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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)

C133H163Cl2F9N36O13 — CID 158539494

About 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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)

1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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) (PubChem CID 158539494) has the molecular formula C133H163Cl2F9N36O13 and a molecular weight of 2715.89 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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).

Molecular Properties

• Compound Name: 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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)
• PubChem CID: 158539494
• Molecular Formula: C133H163Cl2F9N36O13
• Molecular Weight: 2715.89 g/mol
• Exact Mass: 2713.24
• IUPAC Name: 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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)
• SMILES: CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)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.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.CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(NC(=O)Nc2ccc(C(C)(C)C)cc2)C1.Cc1cc2[nH]c(CCC3CC(N(C)C[C@H]4O[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)nc2cc1Cl
• InChI: InChI=1S/C27H31ClF3N7O2.2C27H32F3N7O2.C26H32ClN7O3.C26H36N8O4/c1-37(11-14-8-21(24(40)23(14)39)38-5-4-16-25(32)33-12-34-26(16)38)15-6-13(7-15)2-3-22-35-19-9-17(27(29,30)31)18(28)10-20(19)36-22;2*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;1-13-7-18-19(10-17(13)27)32-21(31-18)4-3-14-8-15(9-14)33(2)11-20-22(35)23(36)26(37-20)34-6-5-16-24(28)29-12-30-25(16)34;1-26(2,3)14-5-7-15(8-6-14)31-25(37)32-16-9-17(10-16)33(4)11-18-20(35)21(36)24(38-18)34-13-30-19-22(27)28-12-29-23(19)34/h4-5,9-10,12-15,21,23-24,39-40H,2-3,6-8,11H2,1H3,(H,35,36)(H2,32,33,34);2*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);5-7,10,12,14-15,20,22-23,26,35-36H,3-4,8-9,11H2,1-2H3,(H,31,32)(H2,28,29,30);5-8,12-13,16-18,20-21,24,35-36H,9-11H2,1-4H3,(H2,27,28,29)(H2,31,32,37)/t13?,14-,15?,21-,23-,24+;2*14?,15-,17?,21-,23-,24+;14?,15?,20-,22-,23-,26-;16?,17?,18-,20-,21-,24-/m11111/s1
• InChIKey: HOIOKHBZFLZRCZ-PEKCHQDUSA-N
• XLogP: 15.68
• TPSA: 689.35 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 43
• Rotatable Bonds: 34
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2715.89
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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)?

The IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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) (CID 158539494) is 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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).

What is the SMILES notation for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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)?

The canonical SMILES for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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) is CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)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.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.CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(NC(=O)Nc2ccc(C(C)(C)C)cc2)C1.Cc1cc2[nH]c(CCC3CC(N(C)C[C@H]4O[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C3)nc2cc1Cl.

What is the InChIKey of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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)?

The InChIKey is HOIOKHBZFLZRCZ-PEKCHQDUSA-N. The full InChI is InChI=1S/C27H31ClF3N7O2.2C27H32F3N7O2.C26H32ClN7O3.C26H36N8O4/c1-37(11-14-8-21(24(40)23(14)39)38-5-4-16-25(32)33-12-34-26(16)38)15-6-13(7-15)2-3-22-35-19-9-17(27(29,30)31)18(28)10-20(19)36-22;2*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;1-13-7-18-19(10-17(13)27)32-21(31-18)4-3-14-8-15(9-14)33(2)11-20-22(35)23(36)26(37-20)34-6-5-16-24(28)29-12-30-25(16)34;1-26(2,3)14-5-7-15(8-6-14)31-25(37)32-16-9-17(10-16)33(4)11-18-20(35)21(36)24(38-18)34-13-30-19-22(27)28-12-29-23(19)34/h4-5,9-10,12-15,21,23-24,39-40H,2-3,6-8,11H2,1H3,(H,35,36)(H2,32,33,34);2*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);5-7,10,12,14-15,20,22-23,26,35-36H,3-4,8-9,11H2,1-2H3,(H,31,32)(H2,28,29,30);5-8,12-13,16-18,20-21,24,35-36H,9-11H2,1-4H3,(H2,27,28,29)(H2,31,32,37)/t13?,14-,15?,21-,23-,24+;2*14?,15-,17?,21-,23-,24+;14?,15?,20-,22-,23-,26-;16?,17?,18-,20-,21-,24-/m11111/s1.

What are the key properties of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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)?

1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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) has a molecular weight of 2715.89 g/mol, XLogP of 15.68, 34 rotatable bonds, 21 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]cyclobutyl]-3-(4-tert-butylphenyl)urea;(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;bis((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) is sourced from PubChem (CID 158539494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).