2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide

C145H154F12N34O9S2 — CID 159077880

IUPAC2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESC=C1COc2cc(CN(c3ncnc(NCc4ccc(CC(N)=O)cc4)c3F)C3CC3)ccc2N1.CC(F)(F)c1ccc(CN(c2ncnc(NC3(C4CCN(S(C)(=O)=O)CC4)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CN(S(C)(=O)=O)C3)c2F)C2CC2)cc1.N#Cc1cccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CC2)c1.NC(=O)Cc1ccc(CNc2ncnc(N(Cc3cccc(-n4cccn4)c3)C3CC3)c2F)cc1.NC(=O)Cc1ccc(CNc2ncnc3c2ccn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H26FN7O.C26H27FN6O2.C25H32F3N5O2S.C24H23FN6O.C23H20F3N5O.C21H26F3N5O2S/c27-24-25(29-15-19-7-5-18(6-8-19)14-23(28)35)30-17-31-26(24)33(21-9-10-21)16-20-3-1-4-22(13-20)34-12-2-11-32-34;1-16-14-35-22-10-19(6-9-21(22)32-16)13-33(20-7-8-20)26-24(27)25(30-15-31-26)29-12-18-4-2-17(3-5-18)11-23(28)34;1-24(27,28)18-5-3-17(4-6-18)15-33(20-7-8-20)23-21(26)22(29-16-30-23)31-25(11-12-25)19-9-13-32(14-10-19)36(2,34)35;25-22-23(28-13-17-6-4-16(5-7-17)11-21(27)32)29-15-30-24(22)31(20-8-9-20)14-19-3-1-2-18(10-19)12-26;24-23(25,26)18-7-5-17(6-8-18)13-31-10-9-19-21(29-14-30-22(19)31)28-12-16-3-1-15(2-4-16)11-20(27)32;1-21(23,24)16-5-3-14(4-6-16)12-29(17-7-8-17)20-18(22)19(26-13-27-20)25-9-15-10-28(11-15)32(2,30)31/h1-8,11-13,17,21H,9-10,14-16H2,(H2,28,35)(H,29,30,31);2-6,9-10,15,20,32H,1,7-8,11-14H2,(H2,28,34)(H,29,30,31);3-6,16,19-20H,7-15H2,1-2H3,(H,29,30,31);1-7,10,15,20H,8-9,11,13-14H2,(H2,27,32)(H,28,29,30);1-10,14H,11-13H2,(H2,27,32)(H,28,29,30);3-6,13,15,17H,7-12H2,1-2H3,(H,25,26,27)
InChIKeyKALZWONEWZKAOU-UHFFFAOYSA-N
MW2809.17 g/mol
LogP22.50
Rot. Bonds53

About 2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide

2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide (PubChem CID 159077880) has the molecular formula C145H154F12N34O9S2 and a molecular weight of 2809.17 g/mol. Its IUPAC name is 2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
PubChem CID159077880
Molecular FormulaC145H154F12N34O9S2
Molecular Weight2809.17 g/mol
Exact Mass2807.19
IUPAC Name2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
SMILESC=C1COc2cc(CN(c3ncnc(NCc4ccc(CC(N)=O)cc4)c3F)C3CC3)ccc2N1.CC(F)(F)c1ccc(CN(c2ncnc(NC3(C4CCN(S(C)(=O)=O)CC4)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CN(S(C)(=O)=O)C3)c2F)C2CC2)cc1.N#Cc1cccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CC2)c1.NC(=O)Cc1ccc(CNc2ncnc(N(Cc3cccc(-n4cccn4)c3)C3CC3)c2F)cc1.NC(=O)Cc1ccc(CNc2ncnc3c2ccn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H26FN7O.C26H27FN6O2.C25H32F3N5O2S.C24H23FN6O.C23H20F3N5O.C21H26F3N5O2S/c27-24-25(29-15-19-7-5-18(6-8-19)14-23(28)35)30-17-31-26(24)33(21-9-10-21)16-20-3-1-4-22(13-20)34-12-2-11-32-34;1-16-14-35-22-10-19(6-9-21(22)32-16)13-33(20-7-8-20)26-24(27)25(30-15-31-26)29-12-18-4-2-17(3-5-18)11-23(28)34;1-24(27,28)18-5-3-17(4-6-18)15-33(20-7-8-20)23-21(26)22(29-16-30-23)31-25(11-12-25)19-9-13-32(14-10-19)36(2,34)35;25-22-23(28-13-17-6-4-16(5-7-17)11-21(27)32)29-15-30-24(22)31(20-8-9-20)14-19-3-1-2-18(10-19)12-26;24-23(25,26)18-7-5-17(6-8-18)13-31-10-9-19-21(29-14-30-22(19)31)28-12-16-3-1-15(2-4-16)11-20(27)32;1-21(23,24)16-5-3-14(4-6-16)12-29(17-7-8-17)20-18(22)19(26-13-27-20)25-9-15-10-28(11-15)32(2,30)31/h1-8,11-13,17,21H,9-10,14-16H2,(H2,28,35)(H,29,30,31);2-6,9-10,15,20,32H,1,7-8,11-14H2,(H2,28,34)(H,29,30,31);3-6,16,19-20H,7-15H2,1-2H3,(H,29,30,31);1-7,10,15,20H,8-9,11,13-14H2,(H2,27,32)(H,28,29,30);1-10,14H,11-13H2,(H2,27,32)(H,28,29,30);3-6,13,15,17H,7-12H2,1-2H3,(H,25,26,27)
InChIKeyKALZWONEWZKAOU-UHFFFAOYSA-N
XLogP22.50
TPSA557.98 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds53
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002809.17
LogP ≤ 522.50
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Analyze 2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
CID 161042031
6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 159900054
2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 166976342
4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol
CID 161473028
4-N-cyclopropyl-4-N-[1-[4-(1,1-difluoroethyl)phenyl]ethyl]-5-fluoro-6-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-yl]acetic acid;N-[4-[[[6-[cyclopropyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoroethanesulfonamide
CID 157177452
2-[(4R)-4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
CID 156872141
N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide
CID 118869548
2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide
CID 159060680
tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 156761820
[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid
CID 156500573
2-[4-[[4-[cyclopropyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872188
methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate
CID 156872010

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide (CID 159077880) is 2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide is C=C1COc2cc(CN(c3ncnc(NCc4ccc(CC(N)=O)cc4)c3F)C3CC3)ccc2N1.CC(F)(F)c1ccc(CN(c2ncnc(NC3(C4CCN(S(C)(=O)=O)CC4)CC3)c2F)C2CC2)cc1.CC(F)(F)c1ccc(CN(c2ncnc(NCC3CN(S(C)(=O)=O)C3)c2F)C2CC2)cc1.N#Cc1cccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CC2)c1.NC(=O)Cc1ccc(CNc2ncnc(N(Cc3cccc(-n4cccn4)c3)C3CC3)c2F)cc1.NC(=O)Cc1ccc(CNc2ncnc3c2ccn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
The InChIKey is KALZWONEWZKAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O.C26H27FN6O2.C25H32F3N5O2S.C24H23FN6O.C23H20F3N5O.C21H26F3N5O2S/c27-24-25(29-15-19-7-5-18(6-8-19)14-23(28)35)30-17-31-26(24)33(21-9-10-21)16-20-3-1-4-22(13-20)34-12-2-11-32-34;1-16-14-35-22-10-19(6-9-21(22)32-16)13-33(20-7-8-20)26-24(27)25(30-15-31-26)29-12-18-4-2-17(3-5-18)11-23(28)34;1-24(27,28)18-5-3-17(4-6-18)15-33(20-7-8-20)23-21(26)22(29-16-30-23)31-25(11-12-25)19-9-13-32(14-10-19)36(2,34)35;25-22-23(28-13-17-6-4-16(5-7-17)11-21(27)32)29-15-30-24(22)31(20-8-9-20)14-19-3-1-2-18(10-19)12-26;24-23(25,26)18-7-5-17(6-8-18)13-31-10-9-19-21(29-14-30-22(19)31)28-12-16-3-1-15(2-4-16)11-20(27)32;1-21(23,24)16-5-3-14(4-6-16)12-29(17-7-8-17)20-18(22)19(26-13-27-20)25-9-15-10-28(11-15)32(2,30)31/h1-8,11-13,17,21H,9-10,14-16H2,(H2,28,35)(H,29,30,31);2-6,9-10,15,20,32H,1,7-8,11-14H2,(H2,28,34)(H,29,30,31);3-6,16,19-20H,7-15H2,1-2H3,(H,29,30,31);1-7,10,15,20H,8-9,11,13-14H2,(H2,27,32)(H,28,29,30);1-10,14H,11-13H2,(H2,27,32)(H,28,29,30);3-6,13,15,17H,7-12H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide?
2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide has a molecular weight of 2809.17 g/mol, XLogP of 22.50, 53 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[6-[(3-cyanophenyl)methyl-cyclopropylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]pyrimidine-4,6-diamine;2-[4-[[[6-[cyclopropyl-[(3-methylidene-4H-1,4-benzoxazin-7-yl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[(3-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 159077880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).