(1R,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol

C119H150ClF9N26O6 — CID 158482007

IUPAC(1R,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1C)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.Cc1cc2[nH]c(CCC3CC(N(C[C@H]4C[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C(C)C)C3)nc2cc1C(F)(F)F.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)C2CC(CCc3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)C2)C[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)CC2CC(Cc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C33H47N7O.C30H38F3N7O2.C28H32ClF3N6O.C28H33F3N6O2/c1-19(2)40(17-22-15-28(30(41)20(22)3)39-12-11-25-31(34)35-18-36-32(25)39)24-13-21(14-24)7-10-29-37-26-9-8-23(33(4,5)6)16-27(26)38-29;1-15(2)40(13-18-11-24(27(42)26(18)41)39-7-6-20-28(34)35-14-36-29(20)39)19-9-17(10-19)4-5-25-37-22-8-16(3)21(30(31,32)33)12-23(22)38-25;1-15-19-5-6-38(27(19)34-14-33-15)24-9-17(10-25(24)39)13-37(2)18-7-16(8-18)3-4-26-35-22-11-20(28(30,31)32)21(29)12-23(22)36-26;1-15-20-5-6-37(27(20)33-14-32-15)23-10-18(25(38)26(23)39)13-36(2)12-17-7-16(8-17)9-24-34-21-4-3-19(28(29,30)31)11-22(21)35-24/h8-9,11-12,16,18-22,24,28,30,41H,7,10,13-15,17H2,1-6H3,(H,37,38)(H2,34,35,36);6-8,12,14-15,17-19,24,26-27,41-42H,4-5,9-11,13H2,1-3H3,(H,37,38)(H2,34,35,36);5-6,11-12,14,16-18,24-25,39H,3-4,7-10,13H2,1-2H3,(H,35,36);3-6,11,14,16-18,23,25-26,38-39H,7-10,12-13H2,1-2H3,(H,34,35)/t20-,21?,22-,24?,28-,30-;17?,18-,19?,24-,26-,27+;16?,17-,18?,24+,25+;16?,17?,18-,23-,25-,26+/m1101/s1
InChIKeyHHPZRMMFZBSGIE-AZNZIQHLSA-N
MW2247.12 g/mol
LogP20.55
Rot. Bonds30

About (1R,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[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,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[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 158482007) has the molecular formula C119H150ClF9N26O6 and a molecular weight of 2247.12 g/mol. Its IUPAC name is (1R,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[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,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[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 CID158482007
Molecular FormulaC119H150ClF9N26O6
Molecular Weight2247.12 g/mol
Exact Mass2245.18
IUPAC Name(1R,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol
SMILESCC(C)N(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1C)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.Cc1cc2[nH]c(CCC3CC(N(C[C@H]4C[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C(C)C)C3)nc2cc1C(F)(F)F.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)C2CC(CCc3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)C2)C[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)CC2CC(Cc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C33H47N7O.C30H38F3N7O2.C28H32ClF3N6O.C28H33F3N6O2/c1-19(2)40(17-22-15-28(30(41)20(22)3)39-12-11-25-31(34)35-18-36-32(25)39)24-13-21(14-24)7-10-29-37-26-9-8-23(33(4,5)6)16-27(26)38-29;1-15(2)40(13-18-11-24(27(42)26(18)41)39-7-6-20-28(34)35-14-36-29(20)39)19-9-17(10-19)4-5-25-37-22-8-16(3)21(30(31,32)33)12-23(22)38-25;1-15-19-5-6-38(27(19)34-14-33-15)24-9-17(10-25(24)39)13-37(2)18-7-16(8-18)3-4-26-35-22-11-20(28(30,31)32)21(29)12-23(22)36-26;1-15-20-5-6-37(27(20)33-14-32-15)23-10-18(25(38)26(23)39)13-36(2)12-17-7-16(8-17)9-24-34-21-4-3-19(28(29,30)31)11-22(21)35-24/h8-9,11-12,16,18-22,24,28,30,41H,7,10,13-15,17H2,1-6H3,(H,37,38)(H2,34,35,36);6-8,12,14-15,17-19,24,26-27,41-42H,4-5,9-11,13H2,1-3H3,(H,37,38)(H2,34,35,36);5-6,11-12,14,16-18,24-25,39H,3-4,7-10,13H2,1-2H3,(H,35,36);3-6,11,14,16-18,23,25-26,38-39H,7-10,12-13H2,1-2H3,(H,34,35)/t20-,21?,22-,24?,28-,30-;17?,18-,19?,24-,26-,27+;16?,17-,18?,24+,25+;16?,17?,18-,23-,25-,26+/m1101/s1
InChIKeyHHPZRMMFZBSGIE-AZNZIQHLSA-N
XLogP20.55
TPSA423.94 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002247.12
LogP ≤ 520.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Analyze (1R,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl]amino]methyl]cyclopentane-1,2-diol with MolForge

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Related Compounds

(1R,2S,3R,5R)-3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(((3-(2-(6-chloro-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)cyclopentane-1,2-diol
CID 67775335
(1R,2S,3R,5R)-3-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-({[(3-{[6-chloro-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}cyclobutyl)methyl](propan-2-yl)amino}methyl)cyclopentane-1,2-diol
CID 67775368
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
CID 67775393
(1R,2S,3R,5R)-3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(((3-(2-(6-chloro-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(methyl)amino)methyl)cyclopentane-1,2-diol
CID 67775685
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[1-[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]-2-methylpropan-2-yl]amino]methyl]cyclopentane-1,2-diol
CID 67775764
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol
CID 67776497
(1R,2S)-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
CID 67963212
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol
CID 76684248
3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol
CID 77353032
3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]cyclobutyl]methyl-propan-2-ylamino]methyl]cyclopentane-1,2-diol
CID 77353042
3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
CID 77353052
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
CID 77353110

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[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,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[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 158482007) is (1R,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[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,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[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,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[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 CC(C)N(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1C)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.Cc1cc2[nH]c(CCC3CC(N(C[C@H]4C[C@@H](n5ccc6c(N)ncnc65)[C@H](O)[C@@H]4O)C(C)C)C3)nc2cc1C(F)(F)F.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)C2CC(CCc3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)C2)C[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)CC2CC(Cc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[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 HHPZRMMFZBSGIE-AZNZIQHLSA-N. The full InChI is InChI=1S/C33H47N7O.C30H38F3N7O2.C28H32ClF3N6O.C28H33F3N6O2/c1-19(2)40(17-22-15-28(30(41)20(22)3)39-12-11-25-31(34)35-18-36-32(25)39)24-13-21(14-24)7-10-29-37-26-9-8-23(33(4,5)6)16-27(26)38-29;1-15(2)40(13-18-11-24(27(42)26(18)41)39-7-6-20-28(34)35-14-36-29(20)39)19-9-17(10-19)4-5-25-37-22-8-16(3)21(30(31,32)33)12-23(22)38-25;1-15-19-5-6-38(27(19)34-14-33-15)24-9-17(10-25(24)39)13-37(2)18-7-16(8-18)3-4-26-35-22-11-20(28(30,31)32)21(29)12-23(22)36-26;1-15-20-5-6-37(27(20)33-14-32-15)23-10-18(25(38)26(23)39)13-36(2)12-17-7-16(8-17)9-24-34-21-4-3-19(28(29,30)31)11-22(21)35-24/h8-9,11-12,16,18-22,24,28,30,41H,7,10,13-15,17H2,1-6H3,(H,37,38)(H2,34,35,36);6-8,12,14-15,17-19,24,26-27,41-42H,4-5,9-11,13H2,1-3H3,(H,37,38)(H2,34,35,36);5-6,11-12,14,16-18,24-25,39H,3-4,7-10,13H2,1-2H3,(H,35,36);3-6,11,14,16-18,23,25-26,38-39H,7-10,12-13H2,1-2H3,(H,34,35)/t20-,21?,22-,24?,28-,30-;17?,18-,19?,24-,26-,27+;16?,17-,18?,24+,25+;16?,17?,18-,23-,25-,26+/m1101/s1.
What are the key properties of (1R,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[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,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[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 2247.12 g/mol, XLogP of 20.55, 30 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-2-methylcyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol;(1R,2R,4S)-4-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol;(1R,2S,3R,5R)-3-(4-methylpyrrolo[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 158482007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).