1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol

C172H223Cl2F12N43O13 — CID 158373863

IUPAC1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2cnc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2cnc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H37ClF3N7O2.C30H38F3N7O2.C30H43N7O2.C28H33ClF3N7O2.C28H34F3N7O2.C26H38N8O3/c1-16(2)40(9-4-3-5-25-38-22-12-20(30(32,33)34)21(31)13-23(22)39-25)14-17-11-24(27(43)26(17)42)41-10-8-19-28(37-18-6-7-18)35-15-36-29(19)41;1-17(2)39(10-4-3-5-25-37-21-9-8-20(30(31,32)33)13-22(21)38-25)14-19-12-24(28(42)27(19)41)40-16-36-26-23(11-18-6-7-18)34-15-35-29(26)40;1-18(2)36(12-7-6-8-25-34-22-10-9-20(30(3,4)5)15-23(22)35-25)16-19-14-24(27(39)26(19)38)37-13-11-21-28(31)32-17-33-29(21)37;1-38(8-3-2-4-23-36-20-11-18(28(30,31)32)19(29)12-21(20)37-23)13-15-10-22(25(41)24(15)40)39-9-7-17-26(35-16-5-6-16)33-14-34-27(17)39;1-37(9-3-2-4-23-35-19-8-7-18(28(29,30)31)12-20(19)36-23)13-17-11-22(26(40)25(17)39)38-15-34-24-21(10-16-5-6-16)32-14-33-27(24)38;1-26(2,3)17-6-8-18(9-7-17)32-25(37)28-10-5-11-33(4)13-16-12-19(22(36)21(16)35)34-15-31-20-23(27)29-14-30-24(20)34/h8,10,12-13,15-18,24,26-27,42-43H,3-7,9,11,14H2,1-2H3,(H,38,39)(H,35,36,37);8-9,13,15-19,24,27-28,41-42H,3-7,10-12,14H2,1-2H3,(H,37,38);9-11,13,15,17-19,24,26-27,38-39H,6-8,12,14,16H2,1-5H3,(H,34,35)(H2,31,32,33);7,9,11-12,14-16,22,24-25,40-41H,2-6,8,10,13H2,1H3,(H,36,37)(H,33,34,35);7-8,12,14-17,22,25-26,39-40H,2-6,9-11,13H2,1H3,(H,35,36);6-9,14-16,19,21-22,35-36H,5,10-13H2,1-4H3,(H2,27,29,30)(H2,28,32,37)/t17-,24-,26-,27+;19-,24-,27-,28+;19-,24+,26+,27-;15-,22-,24-,25+;17-,22-,25-,26+;16-,19+,21+,22-/m110110/s1
InChIKeyGUYMGKHBMUEEBI-TXGPBIIHSA-N
MW3399.85 g/mol
LogP25.30
Rot. Bonds59

About 1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol

1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol (PubChem CID 158373863) has the molecular formula C172H223Cl2F12N43O13 and a molecular weight of 3399.85 g/mol. Its IUPAC name is 1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
PubChem CID158373863
Molecular FormulaC172H223Cl2F12N43O13
Molecular Weight3399.85 g/mol
Exact Mass3396.73
IUPAC Name1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2cnc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2cnc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H37ClF3N7O2.C30H38F3N7O2.C30H43N7O2.C28H33ClF3N7O2.C28H34F3N7O2.C26H38N8O3/c1-16(2)40(9-4-3-5-25-38-22-12-20(30(32,33)34)21(31)13-23(22)39-25)14-17-11-24(27(43)26(17)42)41-10-8-19-28(37-18-6-7-18)35-15-36-29(19)41;1-17(2)39(10-4-3-5-25-37-21-9-8-20(30(31,32)33)13-22(21)38-25)14-19-12-24(28(42)27(19)41)40-16-36-26-23(11-18-6-7-18)34-15-35-29(26)40;1-18(2)36(12-7-6-8-25-34-22-10-9-20(30(3,4)5)15-23(22)35-25)16-19-14-24(27(39)26(19)38)37-13-11-21-28(31)32-17-33-29(21)37;1-38(8-3-2-4-23-36-20-11-18(28(30,31)32)19(29)12-21(20)37-23)13-15-10-22(25(41)24(15)40)39-9-7-17-26(35-16-5-6-16)33-14-34-27(17)39;1-37(9-3-2-4-23-35-19-8-7-18(28(29,30)31)12-20(19)36-23)13-17-11-22(26(40)25(17)39)38-15-34-24-21(10-16-5-6-16)32-14-33-27(24)38;1-26(2,3)17-6-8-18(9-7-17)32-25(37)28-10-5-11-33(4)13-16-12-19(22(36)21(16)35)34-15-31-20-23(27)29-14-30-24(20)34/h8,10,12-13,15-18,24,26-27,42-43H,3-7,9,11,14H2,1-2H3,(H,38,39)(H,35,36,37);8-9,13,15-19,24,27-28,41-42H,3-7,10-12,14H2,1-2H3,(H,37,38);9-11,13,15,17-19,24,26-27,38-39H,6-8,12,14,16H2,1-5H3,(H,34,35)(H2,31,32,33);7,9,11-12,14-16,22,24-25,40-41H,2-6,8,10,13H2,1H3,(H,36,37)(H,33,34,35);7-8,12,14-17,22,25-26,39-40H,2-6,9-11,13H2,1H3,(H,35,36);6-9,14-16,19,21-22,35-36H,5,10-13H2,1-4H3,(H2,27,29,30)(H2,28,32,37)/t17-,24-,26-,27+;19-,24-,27-,28+;19-,24+,26+,27-;15-,22-,24-,25+;17-,22-,25-,26+;16-,19+,21+,22-/m110110/s1
InChIKeyGUYMGKHBMUEEBI-TXGPBIIHSA-N
XLogP25.30
TPSA745.76 Ų
H-Bond Donors23
H-Bond Acceptors49
Rotatable Bonds59
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003399.85
LogP ≤ 525.30
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1049

Analyze 1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?
The IUPAC name of 1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol (CID 158373863) is 1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol.
What is the SMILES notation for 1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for 1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol is CC(C)N(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(C(C)(C)C)cc2[nH]1)C[C@@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2cnc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(NC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2cnc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?
The InChIKey is GUYMGKHBMUEEBI-TXGPBIIHSA-N. The full InChI is InChI=1S/C30H37ClF3N7O2.C30H38F3N7O2.C30H43N7O2.C28H33ClF3N7O2.C28H34F3N7O2.C26H38N8O3/c1-16(2)40(9-4-3-5-25-38-22-12-20(30(32,33)34)21(31)13-23(22)39-25)14-17-11-24(27(43)26(17)42)41-10-8-19-28(37-18-6-7-18)35-15-36-29(19)41;1-17(2)39(10-4-3-5-25-37-21-9-8-20(30(31,32)33)13-22(21)38-25)14-19-12-24(28(42)27(19)41)40-16-36-26-23(11-18-6-7-18)34-15-35-29(26)40;1-18(2)36(12-7-6-8-25-34-22-10-9-20(30(3,4)5)15-23(22)35-25)16-19-14-24(27(39)26(19)38)37-13-11-21-28(31)32-17-33-29(21)37;1-38(8-3-2-4-23-36-20-11-18(28(30,31)32)19(29)12-21(20)37-23)13-15-10-22(25(41)24(15)40)39-9-7-17-26(35-16-5-6-16)33-14-34-27(17)39;1-37(9-3-2-4-23-35-19-8-7-18(28(29,30)31)12-20(19)36-23)13-17-11-22(26(40)25(17)39)38-15-34-24-21(10-16-5-6-16)32-14-33-27(24)38;1-26(2,3)17-6-8-18(9-7-17)32-25(37)28-10-5-11-33(4)13-16-12-19(22(36)21(16)35)34-15-31-20-23(27)29-14-30-24(20)34/h8,10,12-13,15-18,24,26-27,42-43H,3-7,9,11,14H2,1-2H3,(H,38,39)(H,35,36,37);8-9,13,15-19,24,27-28,41-42H,3-7,10-12,14H2,1-2H3,(H,37,38);9-11,13,15,17-19,24,26-27,38-39H,6-8,12,14,16H2,1-5H3,(H,34,35)(H2,31,32,33);7,9,11-12,14-16,22,24-25,40-41H,2-6,8,10,13H2,1H3,(H,36,37)(H,33,34,35);7-8,12,14-17,22,25-26,39-40H,2-6,9-11,13H2,1H3,(H,35,36);6-9,14-16,19,21-22,35-36H,5,10-13H2,1-4H3,(H2,27,29,30)(H2,28,32,37)/t17-,24-,26-,27+;19-,24-,27-,28+;19-,24+,26+,27-;15-,22-,24-,25+;17-,22-,25-,26+;16-,19+,21+,22-/m110110/s1.
What are the key properties of 1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?
1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol has a molecular weight of 3399.85 g/mol, XLogP of 25.30, 59 rotatable bonds, 23 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[6-(cyclopropylmethyl)purin-9-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 158373863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).