2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide

C102H116F14N18O9 — CID 161009999

IUPAC2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide
SMILESCC(F)(F)Oc1ccc(C2COCCN2c2ncnc(NCC3CCC(CC(=O)O)CC3)c2F)cc1.CC(F)(F)Oc1ccc(C2COCCN2c2ncnc(NCC3CCC(CC(N)=O)CC3)c2F)cc1.CC(F)(F)c1ccc(C2CC(F)CN2c2ncnc(CCc3ccc(CC(N)=O)cc3)c2F)cc1.CNC(=O)Cc1ccc(CNc2ncnc(N3CCCCC3c3ccc(C(F)(F)F)cc3)c2F)cc1
InChIInChI=1S/C26H27F4N5O.C26H26F4N4O.C25H32F3N5O3.C25H31F3N4O4/c1-31-22(36)14-17-5-7-18(8-6-17)15-32-24-23(27)25(34-16-33-24)35-13-3-2-4-21(35)19-9-11-20(12-10-19)26(28,29)30;1-26(29,30)19-9-7-18(8-10-19)22-13-20(27)14-34(22)25-24(28)21(32-15-33-25)11-6-16-2-4-17(5-3-16)12-23(31)35;1-25(27,28)36-19-8-6-18(7-9-19)20-14-35-11-10-33(20)24-22(26)23(31-15-32-24)30-13-17-4-2-16(3-5-17)12-21(29)34;1-25(27,28)36-19-8-6-18(7-9-19)20-14-35-11-10-32(20)24-22(26)23(30-15-31-24)29-13-17-4-2-16(3-5-17)12-21(33)34/h5-12,16,21H,2-4,13-15H2,1H3,(H,31,36)(H,32,33,34);2-5,7-10,15,20,22H,6,11-14H2,1H3,(H2,31,35);6-9,15-17,20H,2-5,10-14H2,1H3,(H2,29,34)(H,30,31,32);6-9,15-17,20H,2-5,10-14H2,1H3,(H,33,34)(H,29,30,31)
InChIKeyTWZXUYPKLAFLBK-UHFFFAOYSA-N
MW2004.14 g/mol
LogP19.25
Rot. Bonds33

About 2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide

2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide (PubChem CID 161009999) has the molecular formula C102H116F14N18O9 and a molecular weight of 2004.14 g/mol. Its IUPAC name is 2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide
PubChem CID161009999
Molecular FormulaC102H116F14N18O9
Molecular Weight2004.14 g/mol
Exact Mass2002.89
IUPAC Name2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide
SMILESCC(F)(F)Oc1ccc(C2COCCN2c2ncnc(NCC3CCC(CC(=O)O)CC3)c2F)cc1.CC(F)(F)Oc1ccc(C2COCCN2c2ncnc(NCC3CCC(CC(N)=O)CC3)c2F)cc1.CC(F)(F)c1ccc(C2CC(F)CN2c2ncnc(CCc3ccc(CC(N)=O)cc3)c2F)cc1.CNC(=O)Cc1ccc(CNc2ncnc(N3CCCCC3c3ccc(C(F)(F)F)cc3)c2F)cc1
InChIInChI=1S/C26H27F4N5O.C26H26F4N4O.C25H32F3N5O3.C25H31F3N4O4/c1-31-22(36)14-17-5-7-18(8-6-17)15-32-24-23(27)25(34-16-33-24)35-13-3-2-4-21(35)19-9-11-20(12-10-19)26(28,29)30;1-26(29,30)19-9-7-18(8-10-19)22-13-20(27)14-34(22)25-24(28)21(32-15-33-25)11-6-16-2-4-17(5-3-16)12-23(31)35;1-25(27,28)36-19-8-6-18(7-9-19)20-14-35-11-10-33(20)24-22(26)23(31-15-32-24)30-13-17-4-2-16(3-5-17)12-21(29)34;1-25(27,28)36-19-8-6-18(7-9-19)20-14-35-11-10-32(20)24-22(26)23(30-15-31-24)29-13-17-4-2-16(3-5-17)12-21(33)34/h5-12,16,21H,2-4,13-15H2,1H3,(H,31,36)(H,32,33,34);2-5,7-10,15,20,22H,6,11-14H2,1H3,(H2,31,35);6-9,15-17,20H,2-5,10-14H2,1H3,(H2,29,34)(H,30,31,32);6-9,15-17,20H,2-5,10-14H2,1H3,(H,33,34)(H,29,30,31)
InChIKeyTWZXUYPKLAFLBK-UHFFFAOYSA-N
XLogP19.25
TPSA341.67 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002004.14
LogP ≤ 519.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze 2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide with MolForge

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Related Compounds

2-[4-[[[5-Fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]phenyl]acetic acid
CID 132113092
2-[4-[[[6-[3-[4-(1,1-Difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid
CID 132129341
[4-(4-Hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenoxypropyl)pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(4-phenylbutyl)pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylmethoxypropyl)pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(5-phenylpentyl)pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methylamino]pyrimidin-4-yl]methanone
CID 157237072
4-[2-[4-(1,1-Difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-6-(4-methoxy-2,4-dimethylpentyl)pyrimidine;2-[[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-(4-methoxyphenyl)propanamide;3-[[5-fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one
CID 157340183
N-(cyclopropylmethyl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N,N-dimethylacetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)acetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 157515406
(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(4-phenoxyphenyl)butanoyl]amino]propanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethoxy)phenyl]butanoyl]amino]propanoic acid;(2R)-2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoic acid
CID 157828439
2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide
CID 157904809
4-[4-[4-(1,1-Difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;bis(4-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid);4-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid
CID 157950491
2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)-2-fluorophenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;6-[2-[4-(1,1-difluoroethyl)phenyl]-4,4-difluoropyrrolidin-1-yl]-5-fluoro-N-(oxan-4-ylmethyl)pyrimidin-4-amine;6-[4,4-difluoro-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(3-ethyloxetan-3-yl)methyl]-5-fluoropyrimidin-4-amine;6-[4,4-difluoro-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[[4-[(methyl-methylidene-oxo-lambda6-sulfanyl)methyl]oxan-4-yl]methyl]pyrimidin-4-amine
CID 157966743
N-(2,2-difluorocyclopropyl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetamide;1-(3,5-dimethylpiperidin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;1-(2,5-dimethylpyrrolidin-1-yl)-2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-(1-methylcyclobutyl)acetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-(1-methylcyclohexyl)acetamide;2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-(1-methylcyclopropyl)acetamide
CID 158267818
2-[4-[2-[5-Fluoro-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-yl]ethyl]phenyl]acetic acid
CID 158415564
2-[4-[[[6-[cyclopropyl-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;3-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[[4-(1,1-difluoroethyl)phenyl]methyl-(oxolan-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 158424867

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide?
The IUPAC name of 2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide (CID 161009999) is 2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide is CC(F)(F)Oc1ccc(C2COCCN2c2ncnc(NCC3CCC(CC(=O)O)CC3)c2F)cc1.CC(F)(F)Oc1ccc(C2COCCN2c2ncnc(NCC3CCC(CC(N)=O)CC3)c2F)cc1.CC(F)(F)c1ccc(C2CC(F)CN2c2ncnc(CCc3ccc(CC(N)=O)cc3)c2F)cc1.CNC(=O)Cc1ccc(CNc2ncnc(N3CCCCC3c3ccc(C(F)(F)F)cc3)c2F)cc1.
What is the InChIKey of 2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide?
The InChIKey is TWZXUYPKLAFLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N5O.C26H26F4N4O.C25H32F3N5O3.C25H31F3N4O4/c1-31-22(36)14-17-5-7-18(8-6-17)15-32-24-23(27)25(34-16-33-24)35-13-3-2-4-21(35)19-9-11-20(12-10-19)26(28,29)30;1-26(29,30)19-9-7-18(8-10-19)22-13-20(27)14-34(22)25-24(28)21(32-15-33-25)11-6-16-2-4-17(5-3-16)12-23(31)35;1-25(27,28)36-19-8-6-18(7-9-19)20-14-35-11-10-33(20)24-22(26)23(31-15-32-24)30-13-17-4-2-16(3-5-17)12-21(29)34;1-25(27,28)36-19-8-6-18(7-9-19)20-14-35-11-10-32(20)24-22(26)23(30-15-31-24)29-13-17-4-2-16(3-5-17)12-21(33)34/h5-12,16,21H,2-4,13-15H2,1H3,(H,31,36)(H,32,33,34);2-5,7-10,15,20,22H,6,11-14H2,1H3,(H2,31,35);6-9,15-17,20H,2-5,10-14H2,1H3,(H2,29,34)(H,30,31,32);6-9,15-17,20H,2-5,10-14H2,1H3,(H,33,34)(H,29,30,31).
What are the key properties of 2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide?
2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide has a molecular weight of 2004.14 g/mol, XLogP of 19.25, 33 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide;2-[4-[[[6-[3-[4-(1,1-difluoroethoxy)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid;2-[4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]-4-fluoropyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 161009999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).