(2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one

C190H243Cl7F3N39O16 — CID 158357490

IUPAC(2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)c(F)c1.CCNCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1.CNCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(F)cc1.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CN4CCCC4)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CNCC4CC4)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C4(c5ccc(Cl)c(F)c5)CCCCC4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)c(Cl)c4)CC3)c21.Cc1ccc(C(CNC(C)C)C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)cc1
InChIInChI=1S/C25H30ClFN4O2.2C25H32ClN5O2.C25H35N5O2.C24H31ClFN5O2.C23H30ClN5O2.C22H28FN5O2.C21H25Cl2N5O2/c1-16-13-20(32)22-21(16)23(29-15-28-22)30-9-11-31(12-10-30)24(33)25(7-3-2-4-8-25)17-5-6-18(26)19(27)14-17;1-16-12-21(32)23-22(16)24(29-15-28-23)30-8-10-31(11-9-30)25(33)20(14-27-13-17-2-3-17)18-4-6-19(26)7-5-18;1-17-14-21(32)23-22(17)24(28-16-27-23)30-10-12-31(13-11-30)25(33)20(15-29-8-2-3-9-29)18-4-6-19(26)7-5-18;1-16(2)26-14-20(19-7-5-17(3)6-8-19)25(32)30-11-9-29(10-12-30)24-22-18(4)13-21(31)23(22)27-15-28-24;1-14(2)27-12-17(16-4-5-18(25)19(26)11-16)24(33)31-8-6-30(7-9-31)23-21-15(3)10-20(32)22(21)28-13-29-23;1-3-25-13-18(16-4-6-17(24)7-5-16)23(31)29-10-8-28(9-11-29)22-20-15(2)12-19(30)21(20)26-14-27-22;1-14-11-18(29)20-19(14)21(26-13-25-20)27-7-9-28(10-8-27)22(30)17(12-24-2)15-3-5-16(23)6-4-15;1-12-8-17(29)19-18(12)20(26-11-25-19)27-4-6-28(7-5-27)21(30)14(10-24)13-2-3-15(22)16(23)9-13/h5-6,14-16,20,32H,2-4,7-13H2,1H3;4-7,15-17,20-21,27,32H,2-3,8-14H2,1H3;4-7,16-17,20-21,32H,2-3,8-15H2,1H3;5-8,15-16,18,20-21,26,31H,9-14H2,1-4H3;4-5,11,13-15,17,20,27,32H,6-10,12H2,1-3H3;4-7,14-15,18-19,25,30H,3,8-13H2,1-2H3;3-6,13-14,17-18,24,29H,7-12H2,1-2H3;2-3,9,11-12,14,17,29H,4-8,10,24H2,1H3/t16-,20-;16-,20?,21-;17-,20?,21-;18-,20?,21-;15-,17?,20-;15-,18?,19-;14-,17?,18-;12-,14-,17-/m11111111/s1
InChIKeyGTBDIUBMPMUSFZ-FLNXIPPTSA-N
MW3634.46 g/mol
LogP23.89
Rot. Bonds42

About (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one

(2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 158357490) has the molecular formula C190H243Cl7F3N39O16 and a molecular weight of 3634.46 g/mol. Its IUPAC name is (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one
PubChem CID158357490
Molecular FormulaC190H243Cl7F3N39O16
Molecular Weight3634.46 g/mol
Exact Mass3628.72
IUPAC Name(2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)c(F)c1.CCNCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1.CNCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(F)cc1.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CN4CCCC4)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CNCC4CC4)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C4(c5ccc(Cl)c(F)c5)CCCCC4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)c(Cl)c4)CC3)c21.Cc1ccc(C(CNC(C)C)C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)cc1
InChIInChI=1S/C25H30ClFN4O2.2C25H32ClN5O2.C25H35N5O2.C24H31ClFN5O2.C23H30ClN5O2.C22H28FN5O2.C21H25Cl2N5O2/c1-16-13-20(32)22-21(16)23(29-15-28-22)30-9-11-31(12-10-30)24(33)25(7-3-2-4-8-25)17-5-6-18(26)19(27)14-17;1-16-12-21(32)23-22(16)24(29-15-28-23)30-8-10-31(11-9-30)25(33)20(14-27-13-17-2-3-17)18-4-6-19(26)7-5-18;1-17-14-21(32)23-22(17)24(28-16-27-23)30-10-12-31(13-11-30)25(33)20(15-29-8-2-3-9-29)18-4-6-19(26)7-5-18;1-16(2)26-14-20(19-7-5-17(3)6-8-19)25(32)30-11-9-29(10-12-30)24-22-18(4)13-21(31)23(22)27-15-28-24;1-14(2)27-12-17(16-4-5-18(25)19(26)11-16)24(33)31-8-6-30(7-9-31)23-21-15(3)10-20(32)22(21)28-13-29-23;1-3-25-13-18(16-4-6-17(24)7-5-16)23(31)29-10-8-28(9-11-29)22-20-15(2)12-19(30)21(20)26-14-27-22;1-14-11-18(29)20-19(14)21(26-13-25-20)27-7-9-28(10-8-27)22(30)17(12-24-2)15-3-5-16(23)6-4-15;1-12-8-17(29)19-18(12)20(26-11-25-19)27-4-6-28(7-5-27)21(30)14(10-24)13-2-3-15(22)16(23)9-13/h5-6,14-16,20,32H,2-4,7-13H2,1H3;4-7,15-17,20-21,27,32H,2-3,8-14H2,1H3;4-7,16-17,20-21,32H,2-3,8-15H2,1H3;5-8,15-16,18,20-21,26,31H,9-14H2,1-4H3;4-5,11,13-15,17,20,27,32H,6-10,12H2,1-3H3;4-7,14-15,18-19,25,30H,3,8-13H2,1-2H3;3-6,13-14,17-18,24,29H,7-12H2,1-2H3;2-3,9,11-12,14,17,29H,4-8,10,24H2,1H3/t16-,20-;16-,20?,21-;17-,20?,21-;18-,20?,21-;15-,17?,20-;15-,18?,19-;14-,17?,18-;12-,14-,17-/m11111111/s1
InChIKeyGTBDIUBMPMUSFZ-FLNXIPPTSA-N
XLogP23.89
TPSA645.89 Ų
H-Bond Donors14
H-Bond Acceptors47
Rotatable Bonds42
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003634.46
LogP ≤ 523.89
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1047

Analyze (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one with MolForge

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What is the IUPAC name of (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one (CID 158357490) is (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one is CC(C)NCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)c(F)c1.CCNCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1.CNCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(F)cc1.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CN4CCCC4)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CNCC4CC4)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C4(c5ccc(Cl)c(F)c5)CCCCC4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)c(Cl)c4)CC3)c21.Cc1ccc(C(CNC(C)C)C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)cc1.
What is the InChIKey of (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one?
The InChIKey is GTBDIUBMPMUSFZ-FLNXIPPTSA-N. The full InChI is InChI=1S/C25H30ClFN4O2.2C25H32ClN5O2.C25H35N5O2.C24H31ClFN5O2.C23H30ClN5O2.C22H28FN5O2.C21H25Cl2N5O2/c1-16-13-20(32)22-21(16)23(29-15-28-22)30-9-11-31(12-10-30)24(33)25(7-3-2-4-8-25)17-5-6-18(26)19(27)14-17;1-16-12-21(32)23-22(16)24(29-15-28-23)30-8-10-31(11-9-30)25(33)20(14-27-13-17-2-3-17)18-4-6-19(26)7-5-18;1-17-14-21(32)23-22(17)24(28-16-27-23)30-10-12-31(13-11-30)25(33)20(15-29-8-2-3-9-29)18-4-6-19(26)7-5-18;1-16(2)26-14-20(19-7-5-17(3)6-8-19)25(32)30-11-9-29(10-12-30)24-22-18(4)13-21(31)23(22)27-15-28-24;1-14(2)27-12-17(16-4-5-18(25)19(26)11-16)24(33)31-8-6-30(7-9-31)23-21-15(3)10-20(32)22(21)28-13-29-23;1-3-25-13-18(16-4-6-17(24)7-5-16)23(31)29-10-8-28(9-11-29)22-20-15(2)12-19(30)21(20)26-14-27-22;1-14-11-18(29)20-19(14)21(26-13-25-20)27-7-9-28(10-8-27)22(30)17(12-24-2)15-3-5-16(23)6-4-15;1-12-8-17(29)19-18(12)20(26-11-25-19)27-4-6-28(7-5-27)21(30)14(10-24)13-2-3-15(22)16(23)9-13/h5-6,14-16,20,32H,2-4,7-13H2,1H3;4-7,15-17,20-21,27,32H,2-3,8-14H2,1H3;4-7,16-17,20-21,32H,2-3,8-15H2,1H3;5-8,15-16,18,20-21,26,31H,9-14H2,1-4H3;4-5,11,13-15,17,20,27,32H,6-10,12H2,1-3H3;4-7,14-15,18-19,25,30H,3,8-13H2,1-2H3;3-6,13-14,17-18,24,29H,7-12H2,1-2H3;2-3,9,11-12,14,17,29H,4-8,10,24H2,1H3/t16-,20-;16-,20?,21-;17-,20?,21-;18-,20?,21-;15-,17?,20-;15-,18?,19-;14-,17?,18-;12-,14-,17-/m11111111/s1.
What are the key properties of (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one?
(2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 3634.46 g/mol, XLogP of 23.89, 42 rotatable bonds, 14 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;[1-(4-chloro-3-fluorophenyl)cyclohexyl]-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]methanone;2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-3-(ethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one;2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one;1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 158357490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).