1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate

C150H214F3N21O13 — CID 158849192

IUPAC1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate
SMILESCC(=O)N1CCC[C@@H](CC2CCN(C(=O)c3ncnc(CCc4ccc(C(C)(C)C)cc4)c3C)CC2)C1.CCOC(=O)N1CCC(NC2CCN(C(=O)c3ncnc(CCc4ccc(C(C)(C)C)cc4)c3C)CC2)C(OC)C1.COC1CC(F)(F)CCC1NC1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(NC2CCOCC2F)CC1
InChIInChI=1S/C32H47N5O4.C31H44N4O2.C30H42F2N4O2.C29H42N4O3.C28H39FN4O2/c1-7-41-31(39)37-19-16-27(28(20-37)40-6)35-25-14-17-36(18-15-25)30(38)29-22(2)26(33-21-34-29)13-10-23-8-11-24(12-9-23)32(3,4)5;1-22-28(13-10-24-8-11-27(12-9-24)31(3,4)5)32-21-33-29(22)30(37)34-17-14-25(15-18-34)19-26-7-6-16-35(20-26)23(2)36;1-20-24(11-8-21-6-9-22(10-7-21)29(2,3)4)33-19-34-27(20)28(37)36-16-13-23(14-17-36)35-25-12-15-30(31,32)18-26(25)38-5;1-20-24(11-8-21-6-9-22(10-7-21)29(2,3)4)30-19-31-27(20)28(34)33-15-12-23(13-16-33)32-25-14-17-36-18-26(25)35-5;1-19-24(10-7-20-5-8-21(9-6-20)28(2,3)4)30-18-31-26(19)27(34)33-14-11-22(12-15-33)32-25-13-16-35-17-23(25)29/h8-9,11-12,21,25,27-28,35H,7,10,13-20H2,1-6H3;8-9,11-12,21,25-26H,6-7,10,13-20H2,1-5H3;6-7,9-10,19,23,25-26,35H,8,11-18H2,1-5H3;6-7,9-10,19,23,25-26,32H,8,11-18H2,1-5H3;5-6,8-9,18,22-23,25,32H,7,10-17H2,1-4H3/t;26-;;25-,26+;/m.0.0./s1
InChIKeyIZFOOAABRVRGHD-KCRFALOKSA-N
MW2576.49 g/mol
LogP23.00
Rot. Bonds34

About 1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate

1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate (PubChem CID 158849192) has the molecular formula C150H214F3N21O13 and a molecular weight of 2576.49 g/mol. Its IUPAC name is 1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Name1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate
PubChem CID158849192
Molecular FormulaC150H214F3N21O13
Molecular Weight2576.49 g/mol
Exact Mass2574.67
IUPAC Name1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate
SMILESCC(=O)N1CCC[C@@H](CC2CCN(C(=O)c3ncnc(CCc4ccc(C(C)(C)C)cc4)c3C)CC2)C1.CCOC(=O)N1CCC(NC2CCN(C(=O)c3ncnc(CCc4ccc(C(C)(C)C)cc4)c3C)CC2)C(OC)C1.COC1CC(F)(F)CCC1NC1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(NC2CCOCC2F)CC1
InChIInChI=1S/C32H47N5O4.C31H44N4O2.C30H42F2N4O2.C29H42N4O3.C28H39FN4O2/c1-7-41-31(39)37-19-16-27(28(20-37)40-6)35-25-14-17-36(18-15-25)30(38)29-22(2)26(33-21-34-29)13-10-23-8-11-24(12-9-23)32(3,4)5;1-22-28(13-10-24-8-11-27(12-9-24)31(3,4)5)32-21-33-29(22)30(37)34-17-14-25(15-18-34)19-26-7-6-16-35(20-26)23(2)36;1-20-24(11-8-21-6-9-22(10-7-21)29(2,3)4)33-19-34-27(20)28(37)36-16-13-23(14-17-36)35-25-12-15-30(31,32)18-26(25)38-5;1-20-24(11-8-21-6-9-22(10-7-21)29(2,3)4)30-19-31-27(20)28(34)33-15-12-23(13-16-33)32-25-14-17-36-18-26(25)35-5;1-19-24(10-7-20-5-8-21(9-6-20)28(2,3)4)30-18-31-26(19)27(34)33-14-11-22(12-15-33)32-25-13-16-35-17-23(25)29/h8-9,11-12,21,25,27-28,35H,7,10,13-20H2,1-6H3;8-9,11-12,21,25-26H,6-7,10,13-20H2,1-5H3;6-7,9-10,19,23,25-26,35H,8,11-18H2,1-5H3;6-7,9-10,19,23,25-26,32H,8,11-18H2,1-5H3;5-6,8-9,18,22-23,25,32H,7,10-17H2,1-4H3/t;26-;;25-,26+;/m.0.0./s1
InChIKeyIZFOOAABRVRGHD-KCRFALOKSA-N
XLogP23.00
TPSA374.57 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002576.49
LogP ≤ 523.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Analyze 1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-[(3-Methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone
CID 68211609
[4-[(3-Methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]methanone
CID 68211664
[4-(cyclohexylamino)piperidin-1-yl]-[2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]piperidin-4-amine;1-[1-[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]ethenyl]-N-[(3R,4R)-3-methoxyoxan-4-yl]piperidin-4-amine;[2-cyclopropyl-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]methyl]piperidin-1-yl]methanone
CID 157406433
CID 157821032
CID 157821032
1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide;(3R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluorocyclohexyl)-methylamino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(2,6-dimethyloxan-4-yl)-methylamino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[methyl(oxan-4-yl)amino]piperidin-1-yl]methanone
CID 157825681
[6-[2-(4-Tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
CID 158849194
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methyl-6-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]methanone;[4-[(3-methoxyoxan-4-yl)methyl]piperidin-1-yl]-[5-methyl-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrimidin-4-yl]methanone
CID 158946131
CID 159652627
CID 159652627
[6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[[(1R,2S)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(1R,2S)-2-fluorocyclohexyl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(1R,2S)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone
CID 161078386
[4-(cyclohexylamino)piperidin-1-yl]-[6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]-[2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
CID 161145935
1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3,4-dihydro-2H-chromen-4-ylamino)piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[1-(2-methoxyethyl)-4,5,7,7a-tetrahydro-3aH-pyrazolo[3,4-c]pyridin-6-yl]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate
CID 161574857
[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(oxan-4-yl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone;[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 162005890

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate?
The IUPAC name of 1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate (CID 158849192) is 1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate.
What is the SMILES notation for 1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate?
The canonical SMILES for 1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate is CC(=O)N1CCC[C@@H](CC2CCN(C(=O)c3ncnc(CCc4ccc(C(C)(C)C)cc4)c3C)CC2)C1.CCOC(=O)N1CCC(NC2CCN(C(=O)c3ncnc(CCc4ccc(C(C)(C)C)cc4)c3C)CC2)C(OC)C1.COC1CC(F)(F)CCC1NC1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(NC2CCOCC2F)CC1.
What is the InChIKey of 1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate?
The InChIKey is IZFOOAABRVRGHD-KCRFALOKSA-N. The full InChI is InChI=1S/C32H47N5O4.C31H44N4O2.C30H42F2N4O2.C29H42N4O3.C28H39FN4O2/c1-7-41-31(39)37-19-16-27(28(20-37)40-6)35-25-14-17-36(18-15-25)30(38)29-22(2)26(33-21-34-29)13-10-23-8-11-24(12-9-23)32(3,4)5;1-22-28(13-10-24-8-11-27(12-9-24)31(3,4)5)32-21-33-29(22)30(37)34-17-14-25(15-18-34)19-26-7-6-16-35(20-26)23(2)36;1-20-24(11-8-21-6-9-22(10-7-21)29(2,3)4)33-19-34-27(20)28(37)36-16-13-23(14-17-36)35-25-12-15-30(31,32)18-26(25)38-5;1-20-24(11-8-21-6-9-22(10-7-21)29(2,3)4)30-19-31-27(20)28(34)33-15-12-23(13-16-33)32-25-14-17-36-18-26(25)35-5;1-19-24(10-7-20-5-8-21(9-6-20)28(2,3)4)30-18-31-26(19)27(34)33-14-11-22(12-15-33)32-25-13-16-35-17-23(25)29/h8-9,11-12,21,25,27-28,35H,7,10,13-20H2,1-6H3;8-9,11-12,21,25-26H,6-7,10,13-20H2,1-5H3;6-7,9-10,19,23,25-26,35H,8,11-18H2,1-5H3;6-7,9-10,19,23,25-26,32H,8,11-18H2,1-5H3;5-6,8-9,18,22-23,25,32H,7,10-17H2,1-4H3/t;26-;;25-,26+;/m.0.0./s1.
What are the key properties of 1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate?
1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate has a molecular weight of 2576.49 g/mol, XLogP of 23.00, 34 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-1-yl]ethanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(3-fluorooxan-4-yl)amino]piperidin-1-yl]methanone;[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone;ethyl 4-[[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]amino]-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 158849192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).