(5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone

C81H103BrClF4N15O4 — CID 157493796

IUPAC(5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone
SMILESC=C([C@@H](c1ccc(Br)cc1)[C@@H]1CCC(C)(C)N1)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3F)CC1.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C5CC5)cc4)[C@@H]4CCCN4C)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CC(F)(F)F)CC3)c21
InChIInChI=1S/C28H37N5O2.C27H35BrFN5.C26H31ClF3N5O2/c1-18-16-23(34)26-24(18)27(30-17-29-26)32-12-14-33(15-13-32)28(35)25(22-4-3-11-31(22)2)21-9-7-20(8-10-21)19-5-6-19;1-17-15-21(29)25-23(17)26(31-16-30-25)34-13-11-33(12-14-34)18(2)24(19-5-7-20(28)8-6-19)22-9-10-27(3,4)32-22;1-16-13-20(36)23-21(16)24(32-15-31-23)33-9-11-34(12-10-33)25(37)22(17-4-6-18(27)7-5-17)19-3-2-8-35(19)14-26(28,29)30/h7-10,17-19,22-23,25,34H,3-6,11-16H2,1-2H3;5-8,16-17,21-22,24,32H,2,9-15H2,1,3-4H3;4-7,15-16,19-20,22,36H,2-3,8-14H2,1H3/t18-,22+,23-,25+;17-,21+,22+,24+;16-,19+,20-,22+/m111/s1
InChIKeyBXOUVQRREUADHG-QJXXEOHUSA-N
MW1542.16 g/mol
LogP13.26
Rot. Bonds15

About (5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone

(5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone (PubChem CID 157493796) has the molecular formula C81H103BrClF4N15O4 and a molecular weight of 1542.16 g/mol. Its IUPAC name is (5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name(5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone
PubChem CID157493796
Molecular FormulaC81H103BrClF4N15O4
Molecular Weight1542.16 g/mol
Exact Mass1539.71
IUPAC Name(5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone
SMILESC=C([C@@H](c1ccc(Br)cc1)[C@@H]1CCC(C)(C)N1)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3F)CC1.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C5CC5)cc4)[C@@H]4CCCN4C)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CC(F)(F)F)CC3)c21
InChIInChI=1S/C28H37N5O2.C27H35BrFN5.C26H31ClF3N5O2/c1-18-16-23(34)26-24(18)27(30-17-29-26)32-12-14-33(15-13-32)28(35)25(22-4-3-11-31(22)2)21-9-7-20(8-10-21)19-5-6-19;1-17-15-21(29)25-23(17)26(31-16-30-25)34-13-11-33(12-14-34)18(2)24(19-5-7-20(28)8-6-19)22-9-10-27(3,4)32-22;1-16-13-20(36)23-21(16)24(32-15-31-23)33-9-11-34(12-10-33)25(37)22(17-4-6-18(27)7-5-17)19-3-2-8-35(19)14-26(28,29)30/h7-10,17-19,22-23,25,34H,3-6,11-16H2,1-2H3;5-8,16-17,21-22,24,32H,2,9-15H2,1,3-4H3;4-7,15-16,19-20,22,36H,2-3,8-14H2,1H3/t18-,22+,23-,25+;17-,21+,22+,24+;16-,19+,20-,22+/m111/s1
InChIKeyBXOUVQRREUADHG-QJXXEOHUSA-N
XLogP13.26
TPSA189.89 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001542.16
LogP ≤ 513.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze (5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone with MolForge

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Related Compounds

CID 134590801
CID 134590801
CID 158529741
CID 158529741
CID 159632024
CID 159632024
CID 159844081
CID 159844081
CID 160003168
CID 160003168
CID 160439197
CID 160439197
CID 161207241
CID 161207241
CID 157202374
CID 157202374
CID 157608753
CID 157608753
CID 157803159
CID 157803159
CID 158071975
CID 158071975
CID 158357490
CID 158357490

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone?
The IUPAC name of (5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone (CID 157493796) is (5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for (5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone?
The canonical SMILES for (5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone is C=C([C@@H](c1ccc(Br)cc1)[C@@H]1CCC(C)(C)N1)N1CCN(c2ncnc3c2[C@H](C)C[C@@H]3F)CC1.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(C5CC5)cc4)[C@@H]4CCCN4C)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CC(F)(F)F)CC3)c21.
What is the InChIKey of (5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone?
The InChIKey is BXOUVQRREUADHG-QJXXEOHUSA-N. The full InChI is InChI=1S/C28H37N5O2.C27H35BrFN5.C26H31ClF3N5O2/c1-18-16-23(34)26-24(18)27(30-17-29-26)32-12-14-33(15-13-32)28(35)25(22-4-3-11-31(22)2)21-9-7-20(8-10-21)19-5-6-19;1-17-15-21(29)25-23(17)26(31-16-30-25)34-13-11-33(12-14-34)18(2)24(19-5-7-20(28)8-6-19)22-9-10-27(3,4)32-22;1-16-13-20(36)23-21(16)24(32-15-31-23)33-9-11-34(12-10-33)25(37)22(17-4-6-18(27)7-5-17)19-3-2-8-35(19)14-26(28,29)30/h7-10,17-19,22-23,25,34H,3-6,11-16H2,1-2H3;5-8,16-17,21-22,24,32H,2,9-15H2,1,3-4H3;4-7,15-16,19-20,22,36H,2-3,8-14H2,1H3/t18-,22+,23-,25+;17-,21+,22+,24+;16-,19+,20-,22+/m111/s1.
What are the key properties of (5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone?
(5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone has a molecular weight of 1542.16 g/mol, XLogP of 13.26, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-4-[4-[(3S)-3-(4-bromophenyl)-3-[(2S)-5,5-dimethylpyrrolidin-2-yl]prop-1-en-2-yl]piperazin-1-yl]-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine;(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-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone;(2S)-2-(4-cyclopropylphenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 157493796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).