tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine

C81H113F16N19O8-4 — CID 157479127

IUPACtert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine
SMILESCC(C)(C)OC(=O)N1CCC(CN)CC1.CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)c2F)CC1.FC(F)(F)c1ccc([C@H]2COCCN2)nc1.Fc1c(NCC2CCCCC2)ncnc1N1CCOC[C@@H]1c1ccc(C(F)(F)F)cn1.Fc1ncnc(N2CCOC[C@@H]2c2ccc(C(F)(F)F)cn2)c1F.[H-].[H-].[H-].[H-].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H32F4N6O3.C21H25F4N5O.C14H11F5N4O.C11H22N2O2.C10H11F3N2O.4H2.4H/c1-24(2,3)38-23(36)34-8-6-16(7-9-34)12-31-21-20(26)22(33-15-32-21)35-10-11-37-14-19(35)18-5-4-17(13-30-18)25(27,28)29;22-18-19(27-10-14-4-2-1-3-5-14)28-13-29-20(18)30-8-9-31-12-17(30)16-7-6-15(11-26-16)21(23,24)25;15-11-12(16)21-7-22-13(11)23-3-4-24-6-10(23)9-2-1-8(5-20-9)14(17,18)19;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;11-10(12,13)7-1-2-8(15-5-7)9-6-16-4-3-14-9;;;;;;;;/h4-5,13,15-16,19H,6-12,14H2,1-3H3,(H,31,32,33);6-7,11,13-14,17H,1-5,8-10,12H2,(H,27,28,29);1-2,5,7,10H,3-4,6H2;9H,4-8,12H2,1-3H3;1-2,5,9,14H,3-4,6H2;4*1H;;;;/q;;;;;;;;;4*-1/t19-;17-;10-;;9-;;;;;;;;/m111.1......../s1
InChIKeyBVYIZSLJSUFGTR-VZKUROQYSA-N
MW1784.89 g/mol
LogP16.80
Rot. Bonds14

About tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine

tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine (PubChem CID 157479127) has the molecular formula C81H113F16N19O8-4 and a molecular weight of 1784.89 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine
PubChem CID157479127
Molecular FormulaC81H113F16N19O8-4
Molecular Weight1784.89 g/mol
Exact Mass1783.88
IUPAC Nametert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine
SMILESCC(C)(C)OC(=O)N1CCC(CN)CC1.CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)c2F)CC1.FC(F)(F)c1ccc([C@H]2COCCN2)nc1.Fc1c(NCC2CCCCC2)ncnc1N1CCOC[C@@H]1c1ccc(C(F)(F)F)cn1.Fc1ncnc(N2CCOC[C@@H]2c2ccc(C(F)(F)F)cn2)c1F.[H-].[H-].[H-].[H-].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H32F4N6O3.C21H25F4N5O.C14H11F5N4O.C11H22N2O2.C10H11F3N2O.4H2.4H/c1-24(2,3)38-23(36)34-8-6-16(7-9-34)12-31-21-20(26)22(33-15-32-21)35-10-11-37-14-19(35)18-5-4-17(13-30-18)25(27,28)29;22-18-19(27-10-14-4-2-1-3-5-14)28-13-29-20(18)30-8-9-31-12-17(30)16-7-6-15(11-26-16)21(23,24)25;15-11-12(16)21-7-22-13(11)23-3-4-24-6-10(23)9-2-1-8(5-20-9)14(17,18)19;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;11-10(12,13)7-1-2-8(15-5-7)9-6-16-4-3-14-9;;;;;;;;/h4-5,13,15-16,19H,6-12,14H2,1-3H3,(H,31,32,33);6-7,11,13-14,17H,1-5,8-10,12H2,(H,27,28,29);1-2,5,7,10H,3-4,6H2;9H,4-8,12H2,1-3H3;1-2,5,9,14H,3-4,6H2;4*1H;;;;/q;;;;;;;;;4*-1/t19-;17-;10-;;9-;;;;;;;;/m111.1......../s1
InChIKeyBVYIZSLJSUFGTR-VZKUROQYSA-N
XLogP16.80
TPSA296.73 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001784.89
LogP ≤ 516.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine with MolForge

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Related Compounds

Tert-butyl 4-[6-[[5-fluoro-4-(3-morpholin-4-ylquinoxalin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166634660
(4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90416554
US9434719, 462 as TFA salt
CID 90452101
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[3-fluoro-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90452102
US9434719, 464 as TFA salt
CID 90452103
US9434719, 465 as TFA salt
CID 90452104
US9434719, 463 as TFA salt
CID 131635604
[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propan-2-ylcarbamate
CID 40776901
[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 40777300
[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 40776890
[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-cyclohexylcarbamate
CID 40776899
1-[4-[[4-(3-Hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyridin-2-yl]-3-(pyridin-2-ylmethyl)urea
CID 152392485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine?
The IUPAC name of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine (CID 157479127) is tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine.
What is the SMILES notation for tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine?
The canonical SMILES for tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine is CC(C)(C)OC(=O)N1CCC(CN)CC1.CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)c2F)CC1.FC(F)(F)c1ccc([C@H]2COCCN2)nc1.Fc1c(NCC2CCCCC2)ncnc1N1CCOC[C@@H]1c1ccc(C(F)(F)F)cn1.Fc1ncnc(N2CCOC[C@@H]2c2ccc(C(F)(F)F)cn2)c1F.[H-].[H-].[H-].[H-].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine?
The InChIKey is BVYIZSLJSUFGTR-VZKUROQYSA-N. The full InChI is InChI=1S/C25H32F4N6O3.C21H25F4N5O.C14H11F5N4O.C11H22N2O2.C10H11F3N2O.4H2.4H/c1-24(2,3)38-23(36)34-8-6-16(7-9-34)12-31-21-20(26)22(33-15-32-21)35-10-11-37-14-19(35)18-5-4-17(13-30-18)25(27,28)29;22-18-19(27-10-14-4-2-1-3-5-14)28-13-29-20(18)30-8-9-31-12-17(30)16-7-6-15(11-26-16)21(23,24)25;15-11-12(16)21-7-22-13(11)23-3-4-24-6-10(23)9-2-1-8(5-20-9)14(17,18)19;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;11-10(12,13)7-1-2-8(15-5-7)9-6-16-4-3-14-9;;;;;;;;/h4-5,13,15-16,19H,6-12,14H2,1-3H3,(H,31,32,33);6-7,11,13-14,17H,1-5,8-10,12H2,(H,27,28,29);1-2,5,7,10H,3-4,6H2;9H,4-8,12H2,1-3H3;1-2,5,9,14H,3-4,6H2;4*1H;;;;/q;;;;;;;;;4*-1/t19-;17-;10-;;9-;;;;;;;;/m111.1......../s1.
What are the key properties of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine?
tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine has a molecular weight of 1784.89 g/mol, XLogP of 16.80, 14 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;(3S)-4-(5,6-difluoropyrimidin-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine;hydride;molecular hydrogen;(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholine is sourced from PubChem (CID 157479127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).