2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone

C214H305N37O13 — CID 159977391

IUPAC2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCNC(=O)C[C@@H]1CCCN1C1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.CNC(=O)C[C@H]1CCCN1C1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CC(C)OC(C)C2)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CCC(n3c(C)nnc3C)CC2)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CCC[C@@H]2CC(=O)N(C)C)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CCC[C@H]2CC(=O)N(C)C)CC1.Cc1noc(C2CCN(C3CCN(C(=O)c4ncnc(CCc5ccc(C(C)(C)C)cc5)c4C)CC3)CC2)n1
InChIInChI=1S/C32H45N7O.C31H42N6O2.2C31H45N5O2.2C30H43N5O2.C29H42N4O2/c1-22-29(12-9-25-7-10-26(11-8-25)32(4,5)6)33-21-34-30(22)31(40)38-19-13-27(14-20-38)37-17-15-28(16-18-37)39-23(2)35-36-24(39)3;1-21-27(11-8-23-6-9-25(10-7-23)31(3,4)5)32-20-33-28(21)30(38)37-18-14-26(15-19-37)36-16-12-24(13-17-36)29-34-22(2)35-39-29;2*1-22-27(14-11-23-9-12-24(13-10-23)31(2,3)4)32-21-33-29(22)30(38)35-18-15-25(16-19-35)36-17-7-8-26(36)20-28(37)34(5)6;2*1-21-26(13-10-22-8-11-23(12-9-22)30(2,3)4)32-20-33-28(21)29(37)34-17-14-24(15-18-34)35-16-6-7-25(35)19-27(36)31-5;1-20-17-33(18-21(2)35-20)25-13-15-32(16-14-25)28(34)27-22(3)26(30-19-31-27)12-9-23-7-10-24(11-8-23)29(4,5)6/h7-8,10-11,21,27-28H,9,12-20H2,1-6H3;6-7,9-10,20,24,26H,8,11-19H2,1-5H3;2*9-10,12-13,21,25-26H,7-8,11,14-20H2,1-6H3;2*8-9,11-12,20,24-25H,6-7,10,13-19H2,1-5H3,(H,31,36);7-8,10-11,19-21,25H,9,12-18H2,1-6H3/t;;2*26-;2*25-;/m..1010./s1
InChIKeyOFIFVAWSONMQLW-JUODJJKPSA-N
MW3604.04 g/mol
LogP31.62
Rot. Bonds45

About 2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone

2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 159977391) has the molecular formula C214H305N37O13 and a molecular weight of 3604.04 g/mol. Its IUPAC name is 2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID159977391
Molecular FormulaC214H305N37O13
Molecular Weight3604.04 g/mol
Exact Mass3601.43
IUPAC Name2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCNC(=O)C[C@@H]1CCCN1C1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.CNC(=O)C[C@H]1CCCN1C1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CC(C)OC(C)C2)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CCC(n3c(C)nnc3C)CC2)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CCC[C@@H]2CC(=O)N(C)C)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CCC[C@H]2CC(=O)N(C)C)CC1.Cc1noc(C2CCN(C3CCN(C(=O)c4ncnc(CCc5ccc(C(C)(C)C)cc5)c4C)CC3)CC2)n1
InChIInChI=1S/C32H45N7O.C31H42N6O2.2C31H45N5O2.2C30H43N5O2.C29H42N4O2/c1-22-29(12-9-25-7-10-26(11-8-25)32(4,5)6)33-21-34-30(22)31(40)38-19-13-27(14-20-38)37-17-15-28(16-18-37)39-23(2)35-36-24(39)3;1-21-27(11-8-23-6-9-25(10-7-23)31(3,4)5)32-20-33-28(21)30(38)37-18-14-26(15-19-37)36-16-12-24(13-17-36)29-34-22(2)35-39-29;2*1-22-27(14-11-23-9-12-24(13-10-23)31(2,3)4)32-21-33-29(22)30(38)35-18-15-25(16-19-35)36-17-7-8-26(36)20-28(37)34(5)6;2*1-21-26(13-10-22-8-11-23(12-9-22)30(2,3)4)32-20-33-28(21)29(37)34-17-14-24(15-18-34)35-16-6-7-25(35)19-27(36)31-5;1-20-17-33(18-21(2)35-20)25-13-15-32(16-14-25)28(34)27-22(3)26(30-19-31-27)12-9-23-7-10-24(11-8-23)29(4,5)6/h7-8,10-11,21,27-28H,9,12-20H2,1-6H3;6-7,9-10,20,24,26H,8,11-19H2,1-5H3;2*9-10,12-13,21,25-26H,7-8,11,14-20H2,1-6H3;2*8-9,11-12,20,24-25H,6-7,10,13-19H2,1-5H3,(H,31,36);7-8,10-11,19-21,25H,9,12-18H2,1-6H3/t;;2*26-;2*25-;/m..1010./s1
InChIKeyOFIFVAWSONMQLW-JUODJJKPSA-N
XLogP31.62
TPSA522.99 Ų
H-Bond Donors2
H-Bond Acceptors39
Rotatable Bonds45
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003604.04
LogP ≤ 531.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1039

Analyze 2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of 2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone (CID 159977391) is 2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for 2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone is CNC(=O)C[C@@H]1CCCN1C1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.CNC(=O)C[C@H]1CCCN1C1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CC(C)OC(C)C2)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CCC(n3c(C)nnc3C)CC2)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CCC[C@@H]2CC(=O)N(C)C)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CCC[C@H]2CC(=O)N(C)C)CC1.Cc1noc(C2CCN(C3CCN(C(=O)c4ncnc(CCc5ccc(C(C)(C)C)cc5)c4C)CC3)CC2)n1.
What is the InChIKey of 2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is OFIFVAWSONMQLW-JUODJJKPSA-N. The full InChI is InChI=1S/C32H45N7O.C31H42N6O2.2C31H45N5O2.2C30H43N5O2.C29H42N4O2/c1-22-29(12-9-25-7-10-26(11-8-25)32(4,5)6)33-21-34-30(22)31(40)38-19-13-27(14-20-38)37-17-15-28(16-18-37)39-23(2)35-36-24(39)3;1-21-27(11-8-23-6-9-25(10-7-23)31(3,4)5)32-20-33-28(21)30(38)37-18-14-26(15-19-37)36-16-12-24(13-17-36)29-34-22(2)35-39-29;2*1-22-27(14-11-23-9-12-24(13-10-23)31(2,3)4)32-21-33-29(22)30(38)35-18-15-25(16-19-35)36-17-7-8-26(36)20-28(37)34(5)6;2*1-21-26(13-10-22-8-11-23(12-9-22)30(2,3)4)32-20-33-28(21)29(37)34-17-14-24(15-18-34)35-16-6-7-25(35)19-27(36)31-5;1-20-17-33(18-21(2)35-20)25-13-15-32(16-14-25)28(34)27-22(3)26(30-19-31-27)12-9-23-7-10-24(11-8-23)29(4,5)6/h7-8,10-11,21,27-28H,9,12-20H2,1-6H3;6-7,9-10,20,24,26H,8,11-19H2,1-5H3;2*9-10,12-13,21,25-26H,7-8,11,14-20H2,1-6H3;2*8-9,11-12,20,24-25H,6-7,10,13-19H2,1-5H3,(H,31,36);7-8,10-11,19-21,25H,9,12-18H2,1-6H3/t;;2*26-;2*25-;/m..1010./s1.
What are the key properties of 2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone?
2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 3604.04 g/mol, XLogP of 31.62, 45 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide;2-[(2S)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;2-[(2R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-2-yl]-N-methylacetamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 159977391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).