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

C138H166Cl2F12N32O12 — CID 158015906

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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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 158015906) has the molecular formula C138H166Cl2F12N32O12 and a molecular weight of 2763.94 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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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: 158015906
• Molecular Formula: C138H166Cl2F12N32O12
• Molecular Weight: 2763.94 g/mol
• Exact Mass: 2761.25
• 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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(NC(=O)Nc2ccc(C(C)(C)C)cc2)C1.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)C2CC(CCc3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)C2CC(CCc3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)C2CC(CCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)C2CC(CCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/2C28H32ClF3N6O2.2C28H33F3N6O2.C26H36N8O4/c2*1-14-18-5-6-38(27(18)34-13-33-14)23-9-16(25(39)26(23)40)12-37(2)17-7-15(8-17)3-4-24-35-21-10-19(28(30,31)32)20(29)11-22(21)36-24;2*1-15-20-7-8-37(27(20)33-14-32-15)23-11-17(25(38)26(23)39)13-36(2)19-9-16(10-19)3-6-24-34-21-5-4-18(28(29,30)31)12-22(21)35-24;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/h2*5-6,10-11,13,15-17,23,25-26,39-40H,3-4,7-9,12H2,1-2H3,(H,35,36);2*4-5,7-8,12,14,16-17,19,23,25-26,38-39H,3,6,9-11,13H2,1-2H3,(H,34,35);5-8,12-13,16-18,20-21,24,35-36H,9-11H2,1-4H3,(H2,27,28,29)(H2,31,32,37)/t2*15?,16-,17?,23-,25-,26+;2*16?,17-,19?,23-,25-,26+;16?,17?,18-,20-,21-,24-/m11111/s1
• InChIKey: FFLMEJCNZHWHJN-WLCFHVAESA-N
• XLogP: 19.96
• TPSA: 576.04 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2763.94
LogP ≤ 5	19.96
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	38

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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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 158015906) 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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(NC(=O)Nc2ccc(C(C)(C)C)cc2)C1.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)C2CC(CCc3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)C2CC(CCc3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)C2CC(CCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)C2CC(CCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O.

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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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 FFLMEJCNZHWHJN-WLCFHVAESA-N. The full InChI is InChI=1S/2C28H32ClF3N6O2.2C28H33F3N6O2.C26H36N8O4/c2*1-14-18-5-6-38(27(18)34-13-33-14)23-9-16(25(39)26(23)40)12-37(2)17-7-15(8-17)3-4-24-35-21-10-19(28(30,31)32)20(29)11-22(21)36-24;2*1-15-20-7-8-37(27(20)33-14-32-15)23-11-17(25(38)26(23)39)13-36(2)19-9-16(10-19)3-6-24-34-21-5-4-18(28(29,30)31)12-22(21)35-24;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/h2*5-6,10-11,13,15-17,23,25-26,39-40H,3-4,7-9,12H2,1-2H3,(H,35,36);2*4-5,7-8,12,14,16-17,19,23,25-26,38-39H,3,6,9-11,13H2,1-2H3,(H,34,35);5-8,12-13,16-18,20-21,24,35-36H,9-11H2,1-4H3,(H2,27,28,29)(H2,31,32,37)/t2*15?,16-,17?,23-,25-,26+;2*16?,17-,19?,23-,25-,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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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 2763.94 g/mol, XLogP of 19.96, 34 rotatable bonds, 17 hydrogen bond donors, and 38 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;bis((1S,2R,3R,5R)-3-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol);bis((1R,2S,3R,5R)-3-(4-methylpyrrolo[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 158015906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).