1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide

C140H154F6N34O13S4 — CID 158622875

IUPAC1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCC(=O)Cc1ccc(CNc2ncnc(N(C)Cc3ccc(C)cc3C)c2F)cc1.CCc1ccc(CN(C)c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)c(OC)c1.CN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NCc2ccc(S(C)(=O)=O)cc2)c1F.CN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NCc2ccc(S(N)(=O)=O)cc2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2(O)CCS(=O)(=O)CC2)c1F.COCCNS(=O)(=O)c1ccc(CCc2ncnc(N(C)Cc3ccc(-n4cccn4)cc3)c2F)cc1
InChIInChI=1S/C26H29FN6O3S.C24H28FN5O2.C24H27FN4O.C23H23FN6O2S.C22H22FN7O2S.C21H25FN6O3S/c1-32(18-21-4-9-22(10-5-21)33-16-3-14-30-33)26-25(27)24(28-19-29-26)13-8-20-6-11-23(12-7-20)37(34,35)31-15-17-36-2;1-4-16-9-10-19(20(11-16)32-3)14-30(2)24-22(25)23(28-15-29-24)27-13-18-7-5-17(6-8-18)12-21(26)31;1-16-5-10-21(17(2)11-16)14-29(4)24-22(25)23(27-15-28-24)26-13-20-8-6-19(7-9-20)12-18(3)30;1-29(15-18-4-8-19(9-5-18)30-13-3-12-28-30)23-21(24)22(26-16-27-23)25-14-17-6-10-20(11-7-17)33(2,31)32;1-29(14-17-3-7-18(8-4-17)30-12-2-11-28-30)22-20(23)21(26-15-27-22)25-13-16-5-9-19(10-6-16)33(24,31)32;1-27(13-16-4-2-5-17(12-16)28-9-3-8-26-28)20-18(22)19(24-15-25-20)23-14-21(29)6-10-32(30,31)11-7-21/h3-7,9-12,14,16,19,31H,8,13,15,17-18H2,1-2H3;5-11,15H,4,12-14H2,1-3H3,(H2,26,31)(H,27,28,29);5-11,15H,12-14H2,1-4H3,(H,26,27,28);3-13,16H,14-15H2,1-2H3,(H,25,26,27);2-12,15H,13-14H2,1H3,(H2,24,31,32)(H,25,26,27);2-5,8-9,12,15,29H,6-7,10-11,13-14H2,1H3,(H,23,24,25)
InChIKeyHYFLCUUMGBQVOB-UHFFFAOYSA-N
MW2763.25 g/mol
LogP19.16
Rot. Bonds53

About 1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide

1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 158622875) has the molecular formula C140H154F6N34O13S4 and a molecular weight of 2763.25 g/mol. Its IUPAC name is 1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID158622875
Molecular FormulaC140H154F6N34O13S4
Molecular Weight2763.25 g/mol
Exact Mass2761.12
IUPAC Name1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCC(=O)Cc1ccc(CNc2ncnc(N(C)Cc3ccc(C)cc3C)c2F)cc1.CCc1ccc(CN(C)c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)c(OC)c1.CN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NCc2ccc(S(C)(=O)=O)cc2)c1F.CN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NCc2ccc(S(N)(=O)=O)cc2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2(O)CCS(=O)(=O)CC2)c1F.COCCNS(=O)(=O)c1ccc(CCc2ncnc(N(C)Cc3ccc(-n4cccn4)cc3)c2F)cc1
InChIInChI=1S/C26H29FN6O3S.C24H28FN5O2.C24H27FN4O.C23H23FN6O2S.C22H22FN7O2S.C21H25FN6O3S/c1-32(18-21-4-9-22(10-5-21)33-16-3-14-30-33)26-25(27)24(28-19-29-26)13-8-20-6-11-23(12-7-20)37(34,35)31-15-17-36-2;1-4-16-9-10-19(20(11-16)32-3)14-30(2)24-22(25)23(28-15-29-24)27-13-18-7-5-17(6-8-18)12-21(26)31;1-16-5-10-21(17(2)11-16)14-29(4)24-22(25)23(27-15-28-24)26-13-20-8-6-19(7-9-20)12-18(3)30;1-29(15-18-4-8-19(9-5-18)30-13-3-12-28-30)23-21(24)22(26-16-27-23)25-14-17-6-10-20(11-7-17)33(2,31)32;1-29(14-17-3-7-18(8-4-17)30-12-2-11-28-30)22-20(23)21(26-15-27-22)25-13-16-5-9-19(10-6-16)33(24,31)32;1-27(13-16-4-2-5-17(12-16)28-9-3-8-26-28)20-18(22)19(24-15-25-20)23-14-21(29)6-10-32(30,31)11-7-21/h3-7,9-12,14,16,19,31H,8,13,15,17-18H2,1-2H3;5-11,15H,4,12-14H2,1-3H3,(H2,26,31)(H,27,28,29);5-11,15H,12-14H2,1-4H3,(H,26,27,28);3-13,16H,14-15H2,1-2H3,(H,25,26,27);2-12,15H,13-14H2,1H3,(H2,24,31,32)(H,25,26,27);2-5,8-9,12,15,29H,6-7,10-11,13-14H2,1H3,(H,23,24,25)
InChIKeyHYFLCUUMGBQVOB-UHFFFAOYSA-N
XLogP19.16
TPSA579.01 Ų
H-Bond Donors9
H-Bond Acceptors44
Rotatable Bonds53
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002763.25
LogP ≤ 519.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide with MolForge

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Related Compounds

CID 159657127
CID 159657127
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-lambda6-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
3-(1,1-difluoroethyl)-1-methyl-5-thiophen-2-ylpyrazole;N-(2,6-dimethoxypyrimidin-4-yl)methanesulfonamide;3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one;1-(3,4-dimethylphenyl)-3-methylimidazolidine-2,4-dione;ethylbenzene;2-hydroxy-N-methylbenzamide;2-(2-methylphenyl)-1-(4-methylpiperazin-1-yl)ethanone;2-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)butan-1-one;1-(4-methylpiperazin-1-yl)hexan-1-one;(4-methylpiperazin-1-yl)-naphthalen-2-ylmethanone;1-methylpiperidine;1-methyl-3-(trifluoromethyl)pyrazole
CID 160764445
2-Tert-butyl-4-propan-2-ylpyridine;2-cyclopropyl-4-propan-2-ylpyrimidine;2-ethyl-4-propan-2-ylpyrimidine;1-fluoro-2-methyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-(2-fluoro-5-propan-2-ylanilino)ethanol;2-(2-fluoro-5-propan-2-ylphenoxy)ethanol;3-(2-fluoro-5-propan-2-ylphenyl)-1,3-oxazolidin-2-one;2-(methoxymethyl)-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylpyrazole;tris(2-methyl-4-propan-2-ylpyrimidine);1-(4-propan-2-ylphenyl)pyrrolidin-2-one;1-propan-2-yl-4-propan-2-ylsulfonylbenzene
CID 159531813
N-[2-fluoro-4-[5-[2-(2-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]methanesulfonamide;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-(4-piperidin-4-ylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 159692670

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide (CID 158622875) is 1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide is CC(=O)Cc1ccc(CNc2ncnc(N(C)Cc3ccc(C)cc3C)c2F)cc1.CCc1ccc(CN(C)c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)c(OC)c1.CN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NCc2ccc(S(C)(=O)=O)cc2)c1F.CN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NCc2ccc(S(N)(=O)=O)cc2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2(O)CCS(=O)(=O)CC2)c1F.COCCNS(=O)(=O)c1ccc(CCc2ncnc(N(C)Cc3ccc(-n4cccn4)cc3)c2F)cc1.
What is the InChIKey of 1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is HYFLCUUMGBQVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3S.C24H28FN5O2.C24H27FN4O.C23H23FN6O2S.C22H22FN7O2S.C21H25FN6O3S/c1-32(18-21-4-9-22(10-5-21)33-16-3-14-30-33)26-25(27)24(28-19-29-26)13-8-20-6-11-23(12-7-20)37(34,35)31-15-17-36-2;1-4-16-9-10-19(20(11-16)32-3)14-30(2)24-22(25)23(28-15-29-24)27-13-18-7-5-17(6-8-18)12-21(26)31;1-16-5-10-21(17(2)11-16)14-29(4)24-22(25)23(27-15-28-24)26-13-20-8-6-19(7-9-20)12-18(3)30;1-29(15-18-4-8-19(9-5-18)30-13-3-12-28-30)23-21(24)22(26-16-27-23)25-14-17-6-10-20(11-7-17)33(2,31)32;1-29(14-17-3-7-18(8-4-17)30-12-2-11-28-30)22-20(23)21(26-15-27-22)25-13-16-5-9-19(10-6-16)33(24,31)32;1-27(13-16-4-2-5-17(12-16)28-9-3-8-26-28)20-18(22)19(24-15-25-20)23-14-21(29)6-10-32(30,31)11-7-21/h3-7,9-12,14,16,19,31H,8,13,15,17-18H2,1-2H3;5-11,15H,4,12-14H2,1-3H3,(H2,26,31)(H,27,28,29);5-11,15H,12-14H2,1-4H3,(H,26,27,28);3-13,16H,14-15H2,1-2H3,(H,25,26,27);2-12,15H,13-14H2,1H3,(H2,24,31,32)(H,25,26,27);2-5,8-9,12,15,29H,6-7,10-11,13-14H2,1H3,(H,23,24,25).
What are the key properties of 1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide?
1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 2763.25 g/mol, XLogP of 19.16, 53 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 158622875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).