(2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone

C134H176Cl5N25O13 — CID 157202374

IUPAC(2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCC(C)(C)N4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4C4CCOCC4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CC(C)(C)O)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CCCO)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@H]4CCCN4)CC3)c21
InChIInChI=1S/C29H38ClN5O3.C28H38ClN5O3.C27H36ClN5O3.C26H34ClN5O2.C24H30ClN5O2/c1-19-17-24(36)27-25(19)28(32-18-31-27)33-11-13-34(14-12-33)29(37)26(20-4-6-21(30)7-5-20)23-3-2-10-35(23)22-8-15-38-16-9-22;1-18-15-22(35)25-23(18)26(31-17-30-25)32-11-13-33(14-12-32)27(36)24(19-6-8-20(29)9-7-19)21-5-4-10-34(21)16-28(2,3)37;1-18-16-22(35)25-23(18)26(30-17-29-25)32-11-13-33(14-12-32)27(36)24(19-5-7-20(28)8-6-19)21-4-2-9-31(21)10-3-15-34;1-16-14-20(33)23-21(16)24(29-15-28-23)31-10-12-32(13-11-31)25(34)22(17-4-6-18(27)7-5-17)19-8-9-26(2,3)30-19;1-15-13-19(31)22-20(15)23(28-14-27-22)29-9-11-30(12-10-29)24(32)21(18-3-2-8-26-18)16-4-6-17(25)7-5-16/h4-7,18-19,22-24,26,36H,2-3,8-17H2,1H3;6-9,17-18,21-22,24,35,37H,4-5,10-16H2,1-3H3;5-8,17-18,21-22,24,34-35H,2-4,9-16H2,1H3;4-7,15-16,19-20,22,30,33H,8-14H2,1-3H3;4-7,14-15,18-19,21,26,31H,2-3,8-13H2,1H3/t19-,23+,24-,26+;2*18-,21+,22-,24+;16-,19+,20-,22+;15-,18-,19-,21+/m11111/s1
InChIKeyAQYGSTPFOFLUDD-CJSXQWHJSA-N
MW2522.31 g/mol
LogP16.52
Rot. Bonds26

About (2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone

(2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone (PubChem CID 157202374) has the molecular formula C134H176Cl5N25O13 and a molecular weight of 2522.31 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone
PubChem CID157202374
Molecular FormulaC134H176Cl5N25O13
Molecular Weight2522.31 g/mol
Exact Mass2518.23
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCC(C)(C)N4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4C4CCOCC4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CC(C)(C)O)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CCCO)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@H]4CCCN4)CC3)c21
InChIInChI=1S/C29H38ClN5O3.C28H38ClN5O3.C27H36ClN5O3.C26H34ClN5O2.C24H30ClN5O2/c1-19-17-24(36)27-25(19)28(32-18-31-27)33-11-13-34(14-12-33)29(37)26(20-4-6-21(30)7-5-20)23-3-2-10-35(23)22-8-15-38-16-9-22;1-18-15-22(35)25-23(18)26(31-17-30-25)32-11-13-33(14-12-32)27(36)24(19-6-8-20(29)9-7-19)21-5-4-10-34(21)16-28(2,3)37;1-18-16-22(35)25-23(18)26(30-17-29-25)32-11-13-33(14-12-32)27(36)24(19-5-7-20(28)8-6-19)21-4-2-9-31(21)10-3-15-34;1-16-14-20(33)23-21(16)24(29-15-28-23)31-10-12-32(13-11-31)25(34)22(17-4-6-18(27)7-5-17)19-8-9-26(2,3)30-19;1-15-13-19(31)22-20(15)23(28-14-27-22)29-9-11-30(12-10-29)24(32)21(18-3-2-8-26-18)16-4-6-17(25)7-5-16/h4-7,18-19,22-24,26,36H,2-3,8-17H2,1H3;6-9,17-18,21-22,24,35,37H,4-5,10-16H2,1-3H3;5-8,17-18,21-22,24,34-35H,2-4,9-16H2,1H3;4-7,15-16,19-20,22,30,33H,8-14H2,1-3H3;4-7,14-15,18-19,21,26,31H,2-3,8-13H2,1H3/t19-,23+,24-,26+;2*18-,21+,22-,24+;16-,19+,20-,22+;15-,18-,19-,21+/m11111/s1
InChIKeyAQYGSTPFOFLUDD-CJSXQWHJSA-N
XLogP16.52
TPSA431.27 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002522.31
LogP ≤ 516.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Analyze (2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone (CID 157202374) is (2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCC(C)(C)N4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4C4CCOCC4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CC(C)(C)O)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CCCO)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@H]4CCCN4)CC3)c21.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone?
The InChIKey is AQYGSTPFOFLUDD-CJSXQWHJSA-N. The full InChI is InChI=1S/C29H38ClN5O3.C28H38ClN5O3.C27H36ClN5O3.C26H34ClN5O2.C24H30ClN5O2/c1-19-17-24(36)27-25(19)28(32-18-31-27)33-11-13-34(14-12-33)29(37)26(20-4-6-21(30)7-5-20)23-3-2-10-35(23)22-8-15-38-16-9-22;1-18-15-22(35)25-23(18)26(31-17-30-25)32-11-13-33(14-12-32)27(36)24(19-6-8-20(29)9-7-19)21-5-4-10-34(21)16-28(2,3)37;1-18-16-22(35)25-23(18)26(30-17-29-25)32-11-13-33(14-12-32)27(36)24(19-5-7-20(28)8-6-19)21-4-2-9-31(21)10-3-15-34;1-16-14-20(33)23-21(16)24(29-15-28-23)31-10-12-32(13-11-31)25(34)22(17-4-6-18(27)7-5-17)19-8-9-26(2,3)30-19;1-15-13-19(31)22-20(15)23(28-14-27-22)29-9-11-30(12-10-29)24(32)21(18-3-2-8-26-18)16-4-6-17(25)7-5-16/h4-7,18-19,22-24,26,36H,2-3,8-17H2,1H3;6-9,17-18,21-22,24,35,37H,4-5,10-16H2,1-3H3;5-8,17-18,21-22,24,34-35H,2-4,9-16H2,1H3;4-7,15-16,19-20,22,30,33H,8-14H2,1-3H3;4-7,14-15,18-19,21,26,31H,2-3,8-13H2,1H3/t19-,23+,24-,26+;2*18-,21+,22-,24+;16-,19+,20-,22+;15-,18-,19-,21+/m11111/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone?
(2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone has a molecular weight of 2522.31 g/mol, XLogP of 16.52, 26 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-(oxan-4-yl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2R)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 157202374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).