(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone

C136H178Cl5N25O11 — CID 158071975

IUPAC(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-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.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]4CCCN4CC4CC4)CC3)c21
InChIInChI=1S/C29H38ClN5O3.C28H36ClN5O2.C27H36ClN5O2.2C26H34ClN5O2/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;1-18-15-23(35)26-24(18)27(31-17-30-26)32-11-13-33(14-12-32)28(36)25(20-6-8-21(29)9-7-20)22-3-2-10-34(22)16-19-4-5-19;1-17(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;1-17-15-21(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/h4-7,18-19,22-24,26,36H,2-3,8-17H2,1H3;6-9,17-19,22-23,25,35H,2-5,10-16H2,1H3;6-9,16-18,21-22,24,34H,4-5,10-15H2,1-3H3;2*6-9,16-17,20-21,23,33H,3-5,10-15H2,1-2H3/t19-,23+,24-,26+;18-,22+,23-,25+;18-,21+,22-,24+;2*17-,20+,21-,23+/m11111/s1
InChIKeyFLXVKTFHIXHCFZ-UXMJFOLWSA-N
MW2516.35 g/mol
LogP18.87
Rot. Bonds25

About (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone

(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone (PubChem CID 158071975) has the molecular formula C136H178Cl5N25O11 and a molecular weight of 2516.35 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone
PubChem CID158071975
Molecular FormulaC136H178Cl5N25O11
Molecular Weight2516.35 g/mol
Exact Mass2512.26
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-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.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]4CCCN4CC4CC4)CC3)c21
InChIInChI=1S/C29H38ClN5O3.C28H36ClN5O2.C27H36ClN5O2.2C26H34ClN5O2/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;1-18-15-23(35)26-24(18)27(31-17-30-26)32-11-13-33(14-12-32)28(36)25(20-6-8-21(29)9-7-20)22-3-2-10-34(22)16-19-4-5-19;1-17(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;1-17-15-21(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/h4-7,18-19,22-24,26,36H,2-3,8-17H2,1H3;6-9,17-19,22-23,25,35H,2-5,10-16H2,1H3;6-9,16-18,21-22,24,34H,4-5,10-15H2,1-3H3;2*6-9,16-17,20-21,23,33H,3-5,10-15H2,1-2H3/t19-,23+,24-,26+;18-,22+,23-,25+;18-,21+,22-,24+;2*17-,20+,21-,23+/m11111/s1
InChIKeyFLXVKTFHIXHCFZ-UXMJFOLWSA-N
XLogP18.87
TPSA373.23 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds25
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002516.35
LogP ≤ 518.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Analyze (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone (CID 158071975) is (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-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.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]4CCCN4CC4CC4)CC3)c21.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone?
The InChIKey is FLXVKTFHIXHCFZ-UXMJFOLWSA-N. The full InChI is InChI=1S/C29H38ClN5O3.C28H36ClN5O2.C27H36ClN5O2.2C26H34ClN5O2/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;1-18-15-23(35)26-24(18)27(31-17-30-26)32-11-13-33(14-12-32)28(36)25(20-6-8-21(29)9-7-20)22-3-2-10-34(22)16-19-4-5-19;1-17(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;1-17-15-21(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/h4-7,18-19,22-24,26,36H,2-3,8-17H2,1H3;6-9,17-19,22-23,25,35H,2-5,10-16H2,1H3;6-9,16-18,21-22,24,34H,4-5,10-15H2,1-3H3;2*6-9,16-17,20-21,23,33H,3-5,10-15H2,1-2H3/t19-,23+,24-,26+;18-,22+,23-,25+;18-,21+,22-,24+;2*17-,20+,21-,23+/m11111/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone?
(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone has a molecular weight of 2516.35 g/mol, XLogP of 18.87, 25 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(cyclopropylmethyl)pyrrolidin-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)-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-(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-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 158071975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).