(2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

C131H172Cl3F2N25O9 — CID 159170140

IUPAC(2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESCC(C)N1CCC[C@H]1[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1.CCN1CCC[C@H]1[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCCN4C)CC3)c21.Cc1ccc([C@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4F)CC2)[C@@H]2CCC(C)(C)N2)cc1.Cc1ccc([C@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)[C@@H]2CCCN2)cc1F
InChIInChI=1S/C27H36ClN5O2.C27H36FN5O.2C26H34ClN5O2.C25H32FN5O2/c1-17(2)33-10-4-5-21(33)24(19-6-8-20(28)9-7-19)27(35)32-13-11-31(12-14-32)26-23-18(3)15-22(34)25(23)29-16-30-26;1-17-5-7-19(8-6-17)23(21-9-10-27(3,4)31-21)26(34)33-13-11-32(12-14-33)25-22-18(2)15-20(28)24(22)29-16-30-25;1-17-15-21(33)24-22(17)25(29-16-28-24)31-11-13-32(14-12-31)26(34)23(18-6-8-19(27)9-7-18)20-5-3-4-10-30(20)2;1-3-30-10-4-5-20(30)23(18-6-8-19(27)9-7-18)26(34)32-13-11-31(12-14-32)25-22-17(2)15-21(33)24(22)28-16-29-25;1-15-5-6-17(13-18(15)26)22(19-4-3-7-27-19)25(33)31-10-8-30(9-11-31)24-21-16(2)12-20(32)23(21)28-14-29-24/h6-9,16-18,21-22,24,34H,4-5,10-15H2,1-3H3;5-8,16,18,20-21,23,31H,9-15H2,1-4H3;2*6-9,16-17,20-21,23,33H,3-5,10-15H2,1-2H3;5-6,13-14,16,19-20,22,27,32H,3-4,7-12H2,1-2H3/t18-,21+,22-,24+;18-,20-,21+,23+;2*17-,20+,21-,23+;16-,19+,20-,22+/m11111/s1
InChIKeyKLOUZJYSTQAMIA-JNXQZQEMSA-N
MW2385.34 g/mol
LogP18.07
Rot. Bonds22

About (2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

(2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 159170140) has the molecular formula C131H172Cl3F2N25O9 and a molecular weight of 2385.34 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
PubChem CID159170140
Molecular FormulaC131H172Cl3F2N25O9
Molecular Weight2385.34 g/mol
Exact Mass2382.28
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
SMILESCC(C)N1CCC[C@H]1[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1.CCN1CCC[C@H]1[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCCN4C)CC3)c21.Cc1ccc([C@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4F)CC2)[C@@H]2CCC(C)(C)N2)cc1.Cc1ccc([C@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)[C@@H]2CCCN2)cc1F
InChIInChI=1S/C27H36ClN5O2.C27H36FN5O.2C26H34ClN5O2.C25H32FN5O2/c1-17(2)33-10-4-5-21(33)24(19-6-8-20(28)9-7-19)27(35)32-13-11-31(12-14-32)26-23-18(3)15-22(34)25(23)29-16-30-26;1-17-5-7-19(8-6-17)23(21-9-10-27(3,4)31-21)26(34)33-13-11-32(12-14-33)25-22-18(2)15-20(28)24(22)29-16-30-25;1-17-15-21(33)24-22(17)25(29-16-28-24)31-11-13-32(14-12-31)26(34)23(18-6-8-19(27)9-7-18)20-5-3-4-10-30(20)2;1-3-30-10-4-5-20(30)23(18-6-8-19(27)9-7-18)26(34)32-13-11-31(12-14-32)25-22-17(2)15-21(33)24(22)28-16-29-25;1-15-5-6-17(13-18(15)26)22(19-4-3-7-27-19)25(33)31-10-8-30(9-11-31)24-21-16(2)12-20(32)23(21)28-14-29-24/h6-9,16-18,21-22,24,34H,4-5,10-15H2,1-3H3;5-8,16,18,20-21,23,31H,9-15H2,1-4H3;2*6-9,16-17,20-21,23,33H,3-5,10-15H2,1-2H3;5-6,13-14,16,19-20,22,27,32H,3-4,7-12H2,1-2H3/t18-,21+,22-,24+;18-,20-,21+,23+;2*17-,20+,21-,23+;16-,19+,20-,22+/m11111/s1
InChIKeyKLOUZJYSTQAMIA-JNXQZQEMSA-N
XLogP18.07
TPSA361.35 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002385.34
LogP ≤ 518.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Analyze (2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-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)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (CID 159170140) is (2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is CC(C)N1CCC[C@H]1[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1.CCN1CCC[C@H]1[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCCN4C)CC3)c21.Cc1ccc([C@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4F)CC2)[C@@H]2CCC(C)(C)N2)cc1.Cc1ccc([C@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)[C@@H]2CCCN2)cc1F.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
The InChIKey is KLOUZJYSTQAMIA-JNXQZQEMSA-N. The full InChI is InChI=1S/C27H36ClN5O2.C27H36FN5O.2C26H34ClN5O2.C25H32FN5O2/c1-17(2)33-10-4-5-21(33)24(19-6-8-20(28)9-7-19)27(35)32-13-11-31(12-14-32)26-23-18(3)15-22(34)25(23)29-16-30-26;1-17-5-7-19(8-6-17)23(21-9-10-27(3,4)31-21)26(34)33-13-11-32(12-14-33)25-22-18(2)15-20(28)24(22)29-16-30-25;1-17-15-21(33)24-22(17)25(29-16-28-24)31-11-13-32(14-12-31)26(34)23(18-6-8-19(27)9-7-18)20-5-3-4-10-30(20)2;1-3-30-10-4-5-20(30)23(18-6-8-19(27)9-7-18)26(34)32-13-11-31(12-14-32)25-22-17(2)15-21(33)24(22)28-16-29-25;1-15-5-6-17(13-18(15)26)22(19-4-3-7-27-19)25(33)31-10-8-30(9-11-31)24-21-16(2)12-20(32)23(21)28-14-29-24/h6-9,16-18,21-22,24,34H,4-5,10-15H2,1-3H3;5-8,16,18,20-21,23,31H,9-15H2,1-4H3;2*6-9,16-17,20-21,23,33H,3-5,10-15H2,1-2H3;5-6,13-14,16,19-20,22,27,32H,3-4,7-12H2,1-2H3/t18-,21+,22-,24+;18-,20-,21+,23+;2*17-,20+,21-,23+;16-,19+,20-,22+/m11111/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?
(2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 2385.34 g/mol, XLogP of 18.07, 22 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[(2S)-1-ethylpyrrolidin-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-methylpiperidin-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-propan-2-ylpyrrolidin-2-yl]ethanone;(2S)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;(2S)-2-(3-fluoro-4-methylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 159170140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).