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

C176H228Cl4F6N38O15S — CID 157337738

IUPAC1-[3-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)(C)c1ccc2nc(CCCCN(C[C@H]3C[C@@H](n4ccc5c(CC6CC6)ncnc54)[C@H](O)[C@@H]3O)S(C)(=O)=O)[nH]c2c1.CC(C)N(CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(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/C32H44N6O4S.C31H39F3N6O2.C30H38Cl2N6O2.C29H35F3N6O2.C28H34Cl2N6O2.C26H38N8O3/c1-32(2,3)22-10-11-24-26(17-22)36-28(35-24)7-5-6-13-37(43(4,41)42)18-21-16-27(30(40)29(21)39)38-14-12-23-25(15-20-8-9-20)33-19-34-31(23)38;1-18(2)39(11-4-3-5-27-37-23-9-8-21(31(32,33)34)15-25(23)38-27)16-20-14-26(29(42)28(20)41)40-12-10-22-24(13-19-6-7-19)35-17-36-30(22)40;1-17(2)37(9-4-3-5-27-35-24-13-21(31)22(32)14-25(24)36-27)15-19-12-26(29(40)28(19)39)38-10-8-20-23(11-18-6-7-18)33-16-34-30(20)38;1-37(10-3-2-4-25-35-21-8-7-19(29(30,31)32)14-23(21)36-25)15-18-13-24(27(40)26(18)39)38-11-9-20-22(12-17-5-6-17)33-16-34-28(20)38;1-35(8-3-2-4-25-33-22-12-19(29)20(30)13-23(22)34-25)14-17-11-24(27(38)26(17)37)36-9-7-18-21(10-16-5-6-16)31-15-32-28(18)36;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/h10-12,14,17,19-21,27,29-30,39-40H,5-9,13,15-16,18H2,1-4H3,(H,35,36);8-10,12,15,17-20,26,28-29,41-42H,3-7,11,13-14,16H2,1-2H3,(H,37,38);8,10,13-14,16-19,26,28-29,39-40H,3-7,9,11-12,15H2,1-2H3,(H,35,36);7-9,11,14,16-18,24,26-27,39-40H,2-6,10,12-13,15H2,1H3,(H,35,36);7,9,12-13,15-17,24,26-27,37-38H,2-6,8,10-11,14H2,1H3,(H,33,34);6-9,14-16,19,21-22,35-36H,5,10-13H2,1-4H3,(H2,27,29,30)(H2,28,32,37)/t21-,27-,29-,30+;20-,26-,28-,29+;19-,26-,28-,29+;18-,24-,26-,27+;17-,24-,26-,27+;16-,19-,21-,22+/m111111/s1
InChIKeyBGANJZAGEONMJM-IMQOLAPFSA-N
MW3403.88 g/mol
LogP26.46
Rot. Bonds61

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

1-[3-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol (PubChem CID 157337738) has the molecular formula C176H228Cl4F6N38O15S and a molecular weight of 3403.88 g/mol. Its IUPAC name is 1-[3-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name1-[3-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
PubChem CID157337738
Molecular FormulaC176H228Cl4F6N38O15S
Molecular Weight3403.88 g/mol
Exact Mass3399.66
IUPAC Name1-[3-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)(C)c1ccc2nc(CCCCN(C[C@H]3C[C@@H](n4ccc5c(CC6CC6)ncnc54)[C@H](O)[C@@H]3O)S(C)(=O)=O)[nH]c2c1.CC(C)N(CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(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/C32H44N6O4S.C31H39F3N6O2.C30H38Cl2N6O2.C29H35F3N6O2.C28H34Cl2N6O2.C26H38N8O3/c1-32(2,3)22-10-11-24-26(17-22)36-28(35-24)7-5-6-13-37(43(4,41)42)18-21-16-27(30(40)29(21)39)38-14-12-23-25(15-20-8-9-20)33-19-34-31(23)38;1-18(2)39(11-4-3-5-27-37-23-9-8-21(31(32,33)34)15-25(23)38-27)16-20-14-26(29(42)28(20)41)40-12-10-22-24(13-19-6-7-19)35-17-36-30(22)40;1-17(2)37(9-4-3-5-27-35-24-13-21(31)22(32)14-25(24)36-27)15-19-12-26(29(40)28(19)39)38-10-8-20-23(11-18-6-7-18)33-16-34-30(20)38;1-37(10-3-2-4-25-35-21-8-7-19(29(30,31)32)14-23(21)36-25)15-18-13-24(27(40)26(18)39)38-11-9-20-22(12-17-5-6-17)33-16-34-28(20)38;1-35(8-3-2-4-25-33-22-12-19(29)20(30)13-23(22)34-25)14-17-11-24(27(38)26(17)37)36-9-7-18-21(10-16-5-6-16)31-15-32-28(18)36;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/h10-12,14,17,19-21,27,29-30,39-40H,5-9,13,15-16,18H2,1-4H3,(H,35,36);8-10,12,15,17-20,26,28-29,41-42H,3-7,11,13-14,16H2,1-2H3,(H,37,38);8,10,13-14,16-19,26,28-29,39-40H,3-7,9,11-12,15H2,1-2H3,(H,35,36);7-9,11,14,16-18,24,26-27,39-40H,2-6,10,12-13,15H2,1H3,(H,35,36);7,9,12-13,15-17,24,26-27,37-38H,2-6,8,10-11,14H2,1H3,(H,33,34);6-9,14-16,19,21-22,35-36H,5,10-13H2,1-4H3,(H2,27,29,30)(H2,28,32,37)/t21-,27-,29-,30+;20-,26-,28-,29+;19-,26-,28-,29+;18-,24-,26-,27+;17-,24-,26-,27+;16-,19-,21-,22+/m111111/s1
InChIKeyBGANJZAGEONMJM-IMQOLAPFSA-N
XLogP26.46
TPSA704.04 Ų
H-Bond Donors20
H-Bond Acceptors45
Rotatable Bonds61
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003403.88
LogP ≤ 526.46
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1045

Analyze 1-[3-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-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-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-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-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol (CID 157337738) is 1-[3-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-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-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-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-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol is CC(C)(C)c1ccc2nc(CCCCN(C[C@H]3C[C@@H](n4ccc5c(CC6CC6)ncnc54)[C@H](O)[C@@H]3O)S(C)(=O)=O)[nH]c2c1.CC(C)N(CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CC(C)N(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2cc(Cl)c(Cl)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(CC4CC4)ncnc32)[C@H](O)[C@@H]1O.CN(CCCCc1nc2ccc(C(F)(F)F)cc2[nH]1)C[C@H]1C[C@@H](n2ccc3c(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-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?
The InChIKey is BGANJZAGEONMJM-IMQOLAPFSA-N. The full InChI is InChI=1S/C32H44N6O4S.C31H39F3N6O2.C30H38Cl2N6O2.C29H35F3N6O2.C28H34Cl2N6O2.C26H38N8O3/c1-32(2,3)22-10-11-24-26(17-22)36-28(35-24)7-5-6-13-37(43(4,41)42)18-21-16-27(30(40)29(21)39)38-14-12-23-25(15-20-8-9-20)33-19-34-31(23)38;1-18(2)39(11-4-3-5-27-37-23-9-8-21(31(32,33)34)15-25(23)38-27)16-20-14-26(29(42)28(20)41)40-12-10-22-24(13-19-6-7-19)35-17-36-30(22)40;1-17(2)37(9-4-3-5-27-35-24-13-21(31)22(32)14-25(24)36-27)15-19-12-26(29(40)28(19)39)38-10-8-20-23(11-18-6-7-18)33-16-34-30(20)38;1-37(10-3-2-4-25-35-21-8-7-19(29(30,31)32)14-23(21)36-25)15-18-13-24(27(40)26(18)39)38-11-9-20-22(12-17-5-6-17)33-16-34-28(20)38;1-35(8-3-2-4-25-33-22-12-19(29)20(30)13-23(22)34-25)14-17-11-24(27(38)26(17)37)36-9-7-18-21(10-16-5-6-16)31-15-32-28(18)36;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/h10-12,14,17,19-21,27,29-30,39-40H,5-9,13,15-16,18H2,1-4H3,(H,35,36);8-10,12,15,17-20,26,28-29,41-42H,3-7,11,13-14,16H2,1-2H3,(H,37,38);8,10,13-14,16-19,26,28-29,39-40H,3-7,9,11-12,15H2,1-2H3,(H,35,36);7-9,11,14,16-18,24,26-27,39-40H,2-6,10,12-13,15H2,1H3,(H,35,36);7,9,12-13,15-17,24,26-27,37-38H,2-6,8,10-11,14H2,1H3,(H,33,34);6-9,14-16,19,21-22,35-36H,5,10-13H2,1-4H3,(H2,27,29,30)(H2,28,32,37)/t21-,27-,29-,30+;20-,26-,28-,29+;19-,26-,28-,29+;18-,24-,26-,27+;17-,24-,26-,27+;16-,19-,21-,22+/m111111/s1.
What are the key properties of 1-[3-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?
1-[3-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol has a molecular weight of 3403.88 g/mol, XLogP of 26.46, 61 rotatable bonds, 20 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1R,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea;N-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl]-N-[[(1R,2R,3S,4R)-4-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl]methanesulfonamide;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 157337738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).