N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen

C91H136F16N24O9-4 — CID 162215823

IUPACN-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen
SMILESCC(C(=O)O)N1CCC(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)c2F)CC1.CC(C(N)=O)N1CCC(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)c2F)CC1.COC(=O)C(C)N1CCC(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)c2F)CC1.Fc1c(NCC2CCCCC2)ncnc1N1CCOC[C@@H]1c1ccc(C(F)(F)F)cn1.[H-].[H-].[H-].[H-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C24H30F4N6O3.C23H29F4N7O2.C23H28F4N6O3.C21H25F4N5O.10H2.4H/c1-15(23(35)36-2)33-7-5-16(6-8-33)11-30-21-20(25)22(32-14-31-21)34-9-10-37-13-19(34)18-4-3-17(12-29-18)24(26,27)28;1-14(20(28)35)33-6-4-15(5-7-33)10-30-21-19(24)22(32-13-31-21)34-8-9-36-12-18(34)17-3-2-16(11-29-17)23(25,26)27;1-14(22(34)35)32-6-4-15(5-7-32)10-29-20-19(24)21(31-13-30-20)33-8-9-36-12-18(33)17-3-2-16(11-28-17)23(25,26)27;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;;;;;;;;;;;;;;/h3-4,12,14-16,19H,5-11,13H2,1-2H3,(H,30,31,32);2-3,11,13-15,18H,4-10,12H2,1H3,(H2,28,35)(H,30,31,32);2-3,11,13-15,18H,4-10,12H2,1H3,(H,34,35)(H,29,30,31);6-7,11,13-14,17H,1-5,8-10,12H2,(H,27,28,29);10*1H;;;;/q;;;;;;;;;;;;;;4*-1/t15?,19-;2*14?,18-;17-;;;;;;;;;;;;;;/m1111............../s1
InChIKeyZTLJXGWOBFQHII-NWOUHGFSSA-N
MW2014.22 g/mol
LogP16.61
Rot. Bonds26

About N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen

N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen (PubChem CID 162215823) has the molecular formula C91H136F16N24O9-4 and a molecular weight of 2014.22 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen
PubChem CID162215823
Molecular FormulaC91H136F16N24O9-4
Molecular Weight2014.22 g/mol
Exact Mass2013.07
IUPAC NameN-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen
SMILESCC(C(=O)O)N1CCC(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)c2F)CC1.CC(C(N)=O)N1CCC(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)c2F)CC1.COC(=O)C(C)N1CCC(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)c2F)CC1.Fc1c(NCC2CCCCC2)ncnc1N1CCOC[C@@H]1c1ccc(C(F)(F)F)cn1.[H-].[H-].[H-].[H-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C24H30F4N6O3.C23H29F4N7O2.C23H28F4N6O3.C21H25F4N5O.10H2.4H/c1-15(23(35)36-2)33-7-5-16(6-8-33)11-30-21-20(25)22(32-14-31-21)34-9-10-37-13-19(34)18-4-3-17(12-29-18)24(26,27)28;1-14(20(28)35)33-6-4-15(5-7-33)10-30-21-19(24)22(32-13-31-21)34-8-9-36-12-18(34)17-3-2-16(11-29-17)23(25,26)27;1-14(22(34)35)32-6-4-15(5-7-32)10-29-20-19(24)21(31-13-30-20)33-8-9-36-12-18(33)17-3-2-16(11-28-17)23(25,26)27;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;;;;;;;;;;;;;;/h3-4,12,14-16,19H,5-11,13H2,1-2H3,(H,30,31,32);2-3,11,13-15,18H,4-10,12H2,1H3,(H2,28,35)(H,30,31,32);2-3,11,13-15,18H,4-10,12H2,1H3,(H,34,35)(H,29,30,31);6-7,11,13-14,17H,1-5,8-10,12H2,(H,27,28,29);10*1H;;;;/q;;;;;;;;;;;;;;4*-1/t15?,19-;2*14?,18-;17-;;;;;;;;;;;;;;/m1111............../s1
InChIKeyZTLJXGWOBFQHII-NWOUHGFSSA-N
XLogP16.61
TPSA369.09 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds26
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002014.22
LogP ≤ 516.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Analyze N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen?
The IUPAC name of N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen (CID 162215823) is N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen.
What is the SMILES notation for N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen?
The canonical SMILES for N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen is CC(C(=O)O)N1CCC(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)c2F)CC1.CC(C(N)=O)N1CCC(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)c2F)CC1.COC(=O)C(C)N1CCC(CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cn3)c2F)CC1.Fc1c(NCC2CCCCC2)ncnc1N1CCOC[C@@H]1c1ccc(C(F)(F)F)cn1.[H-].[H-].[H-].[H-].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen?
The InChIKey is ZTLJXGWOBFQHII-NWOUHGFSSA-N. The full InChI is InChI=1S/C24H30F4N6O3.C23H29F4N7O2.C23H28F4N6O3.C21H25F4N5O.10H2.4H/c1-15(23(35)36-2)33-7-5-16(6-8-33)11-30-21-20(25)22(32-14-31-21)34-9-10-37-13-19(34)18-4-3-17(12-29-18)24(26,27)28;1-14(20(28)35)33-6-4-15(5-7-33)10-30-21-19(24)22(32-13-31-21)34-8-9-36-12-18(34)17-3-2-16(11-29-17)23(25,26)27;1-14(22(34)35)32-6-4-15(5-7-32)10-29-20-19(24)21(31-13-30-20)33-8-9-36-12-18(33)17-3-2-16(11-28-17)23(25,26)27;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;;;;;;;;;;;;;;/h3-4,12,14-16,19H,5-11,13H2,1-2H3,(H,30,31,32);2-3,11,13-15,18H,4-10,12H2,1H3,(H2,28,35)(H,30,31,32);2-3,11,13-15,18H,4-10,12H2,1H3,(H,34,35)(H,29,30,31);6-7,11,13-14,17H,1-5,8-10,12H2,(H,27,28,29);10*1H;;;;/q;;;;;;;;;;;;;;4*-1/t15?,19-;2*14?,18-;17-;;;;;;;;;;;;;;/m1111............../s1.
What are the key properties of N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen?
N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen has a molecular weight of 2014.22 g/mol, XLogP of 16.61, 26 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-amine;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide;2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoic acid;hydride;methyl 2-[4-[[[5-fluoro-6-[(3S)-3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanoate;molecular hydrogen is sourced from PubChem (CID 162215823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).