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

C120H134F16N24O9S — CID 158424867

IUPAC2-[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
SMILESCC(F)(F)c1ccc(CN(c2ncnc(NCC3(O)CCOC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCN(S(C)(=O)=O)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CCOC2)cc1.CC(c1ccc(C(C)(F)F)cc1)N(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.NC(=O)Cc1ccc(CNc2ncnc(N(Cc3ccc(OC(F)(F)F)cc3)C3CC3)c2F)cc1
InChIInChI=1S/C26H28F3N5O2.C26H28F3N5O.C24H23F4N5O2.C23H30F3N5O2S.C21H25F3N4O2/c1-26(28,29)20-8-6-19(7-9-20)14-34(21-10-11-36-15-21)25-23(27)24(32-16-33-25)31-13-18-4-2-17(3-5-18)12-22(30)35;1-16(19-7-9-20(10-8-19)26(2,28)29)34(21-11-12-21)25-23(27)24(32-15-33-25)31-14-18-5-3-17(4-6-18)13-22(30)35;25-21-22(30-12-16-3-1-15(2-4-16)11-20(29)34)31-14-32-23(21)33(18-7-8-18)13-17-5-9-19(10-6-17)35-24(26,27)28;1-23(25,26)18-5-3-17(4-6-18)14-31(19-7-8-19)22-20(24)21(28-15-29-22)27-13-16-9-11-30(12-10-16)34(2,32)33;1-20(23,24)15-4-2-14(3-5-15)10-28(16-6-7-16)19-17(22)18(26-13-27-19)25-11-21(29)8-9-30-12-21/h2-9,16,21H,10-15H2,1H3,(H2,30,35)(H,31,32,33);3-10,15-16,21H,11-14H2,1-2H3,(H2,30,35)(H,31,32,33);1-6,9-10,14,18H,7-8,11-13H2,(H2,29,34)(H,30,31,32);3-6,15-16,19H,7-14H2,1-2H3,(H,27,28,29);2-5,13,16,29H,6-12H2,1H3,(H,25,26,27)
InChIKeyHAXSJKMQCDTPNC-UHFFFAOYSA-N
MW2392.59 g/mol
LogP21.02
Rot. Bonds47

About 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

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 (PubChem CID 158424867) has the molecular formula C120H134F16N24O9S and a molecular weight of 2392.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158424867
Molecular FormulaC120H134F16N24O9S
Molecular Weight2392.59 g/mol
Exact Mass2391.02
IUPAC Name2-[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
SMILESCC(F)(F)c1ccc(CN(c2ncnc(NCC3(O)CCOC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCN(S(C)(=O)=O)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CCOC2)cc1.CC(c1ccc(C(C)(F)F)cc1)N(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.NC(=O)Cc1ccc(CNc2ncnc(N(Cc3ccc(OC(F)(F)F)cc3)C3CC3)c2F)cc1
InChIInChI=1S/C26H28F3N5O2.C26H28F3N5O.C24H23F4N5O2.C23H30F3N5O2S.C21H25F3N4O2/c1-26(28,29)20-8-6-19(7-9-20)14-34(21-10-11-36-15-21)25-23(27)24(32-16-33-25)31-13-18-4-2-17(3-5-18)12-22(30)35;1-16(19-7-9-20(10-8-19)26(2,28)29)34(21-11-12-21)25-23(27)24(32-15-33-25)31-14-18-5-3-17(4-6-18)13-22(30)35;25-21-22(30-12-16-3-1-15(2-4-16)11-20(29)34)31-14-32-23(21)33(18-7-8-18)13-17-5-9-19(10-6-17)35-24(26,27)28;1-23(25,26)18-5-3-17(4-6-18)14-31(19-7-8-19)22-20(24)21(28-15-29-22)27-13-16-9-11-30(12-10-16)34(2,32)33;1-20(23,24)15-4-2-14(3-5-15)10-28(16-6-7-16)19-17(22)18(26-13-27-19)25-11-21(29)8-9-30-12-21/h2-9,16,21H,10-15H2,1H3,(H2,30,35)(H,31,32,33);3-10,15-16,21H,11-14H2,1-2H3,(H2,30,35)(H,31,32,33);1-6,9-10,14,18H,7-8,11-13H2,(H2,29,34)(H,30,31,32);3-6,15-16,19H,7-14H2,1-2H3,(H,27,28,29);2-5,13,16,29H,6-12H2,1H3,(H,25,26,27)
InChIKeyHAXSJKMQCDTPNC-UHFFFAOYSA-N
XLogP21.02
TPSA419.82 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds47
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002392.59
LogP ≤ 521.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Analyze 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 with MolForge

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Related Compounds

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
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
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-cyclopropyl-4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-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
CID 159272584
N-cyclopropyl-4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]methyl]oxane-4-carboxylic acid;5-fluoro-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(2-phenylpiperidin-1-yl)pyrimidin-4-amine;2-[4-[[[5-fluoro-6-(2-phenylpiperidin-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]acetic acid;N-[4-[[[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 159719836
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)c1ccc(CN(c2ncnc(NCC3(O)CCOC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CCN(S(C)(=O)=O)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CCOC2)cc1.CC(c1ccc(C(C)(F)F)cc1)N(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.NC(=O)Cc1ccc(CNc2ncnc(N(Cc3ccc(OC(F)(F)F)cc3)C3CC3)c2F)cc1.
What is the InChIKey of 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?
The InChIKey is HAXSJKMQCDTPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2.C26H28F3N5O.C24H23F4N5O2.C23H30F3N5O2S.C21H25F3N4O2/c1-26(28,29)20-8-6-19(7-9-20)14-34(21-10-11-36-15-21)25-23(27)24(32-16-33-25)31-13-18-4-2-17(3-5-18)12-22(30)35;1-16(19-7-9-20(10-8-19)26(2,28)29)34(21-11-12-21)25-23(27)24(32-15-33-25)31-14-18-5-3-17(4-6-18)13-22(30)35;25-21-22(30-12-16-3-1-15(2-4-16)11-20(29)34)31-14-32-23(21)33(18-7-8-18)13-17-5-9-19(10-6-17)35-24(26,27)28;1-23(25,26)18-5-3-17(4-6-18)14-31(19-7-8-19)22-20(24)21(28-15-29-22)27-13-16-9-11-30(12-10-16)34(2,32)33;1-20(23,24)15-4-2-14(3-5-15)10-28(16-6-7-16)19-17(22)18(26-13-27-19)25-11-21(29)8-9-30-12-21/h2-9,16,21H,10-15H2,1H3,(H2,30,35)(H,31,32,33);3-10,15-16,21H,11-14H2,1-2H3,(H2,30,35)(H,31,32,33);1-6,9-10,14,18H,7-8,11-13H2,(H2,29,34)(H,30,31,32);3-6,15-16,19H,7-14H2,1-2H3,(H,27,28,29);2-5,13,16,29H,6-12H2,1H3,(H,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 2392.59 g/mol, XLogP of 21.02, 47 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158424867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).