N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide

C91H89F19N22O8S4 — CID 158906413

IUPACN-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide
SMILESCC(F)(F)c1ccc(CN(c2ncnc(CCc3ccc(CS(=O)(=O)C(F)F)cc3)c2F)C2CC2)cn1.CC(F)S(=O)(=O)Nc1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cn3)C3CC3)c2F)cc1.CS(=O)(=O)Nc1ncc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cc1F.CS(=O)(=O)c1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cn3)C3CC3)c2F)cn1
InChIInChI=1S/C25H25F5N4O2S.C23H23F5N6O2S.C22H21F5N6O2S.C21H20F4N6O2S/c1-25(29,30)21-11-7-18(12-31-21)13-34(19-8-9-19)23-22(26)20(32-15-33-23)10-6-16-2-4-17(5-3-16)14-37(35,36)24(27)28;1-14(24)37(35,36)33-17-5-2-15(3-6-17)10-30-21-20(25)22(32-13-31-21)34(19-8-9-19)12-18-7-4-16(11-29-18)23(26,27)28;1-36(34,35)32-19-17(23)8-14(9-28-19)10-29-20-18(24)21(31-12-30-20)33(16-6-7-16)11-13-2-4-15(5-3-13)22(25,26)27;1-34(32,33)17-7-2-13(8-27-17)9-28-19-18(22)20(30-12-29-19)31(16-5-6-16)11-15-4-3-14(10-26-15)21(23,24)25/h2-5,7,11-12,15,19,24H,6,8-10,13-14H2,1H3;2-7,11,13-14,19,33H,8-10,12H2,1H3,(H,30,31,32);2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,28,32)(H,29,30,31);2-4,7-8,10,12,16H,5-6,9,11H2,1H3,(H,28,29,30)
InChIKeyJGCDVPXGBHIEMZ-UHFFFAOYSA-N
MW2108.09 g/mol
LogP18.01
Rot. Bonds38

About N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide

N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide (PubChem CID 158906413) has the molecular formula C91H89F19N22O8S4 and a molecular weight of 2108.09 g/mol. Its IUPAC name is N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide
PubChem CID158906413
Molecular FormulaC91H89F19N22O8S4
Molecular Weight2108.09 g/mol
Exact Mass2106.58
IUPAC NameN-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide
SMILESCC(F)(F)c1ccc(CN(c2ncnc(CCc3ccc(CS(=O)(=O)C(F)F)cc3)c2F)C2CC2)cn1.CC(F)S(=O)(=O)Nc1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cn3)C3CC3)c2F)cc1.CS(=O)(=O)Nc1ncc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cc1F.CS(=O)(=O)c1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cn3)C3CC3)c2F)cn1
InChIInChI=1S/C25H25F5N4O2S.C23H23F5N6O2S.C22H21F5N6O2S.C21H20F4N6O2S/c1-25(29,30)21-11-7-18(12-31-21)13-34(19-8-9-19)23-22(26)20(32-15-33-23)10-6-16-2-4-17(5-3-16)14-37(35,36)24(27)28;1-14(24)37(35,36)33-17-5-2-15(3-6-17)10-30-21-20(25)22(32-13-31-21)34(19-8-9-19)12-18-7-4-16(11-29-18)23(26,27)28;1-36(34,35)32-19-17(23)8-14(9-28-19)10-29-20-18(24)21(31-12-30-20)33(16-6-7-16)11-13-2-4-15(5-3-13)22(25,26)27;1-34(32,33)17-7-2-13(8-27-17)9-28-19-18(22)20(30-12-29-19)31(16-5-6-16)11-15-4-3-14(10-26-15)21(23,24)25/h2-5,7,11-12,15,19,24H,6,8-10,13-14H2,1H3;2-7,11,13-14,19,33H,8-10,12H2,1H3,(H,30,31,32);2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,28,32)(H,29,30,31);2-4,7-8,10,12,16H,5-6,9,11H2,1H3,(H,28,29,30)
InChIKeyJGCDVPXGBHIEMZ-UHFFFAOYSA-N
XLogP18.01
TPSA377.24 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds38
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002108.09
LogP ≤ 518.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Analyze N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine;2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 87745517
8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methylpteridin-7-one;8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methylpteridin-7-one;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 157127545
4-N-[3-(cyclopropylmethylsulfonyl)phenyl]-2-N-propan-2-yl-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N-(3,5-difluorophenyl)-4-N-[(1-methylcyclopropyl)methyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;2-N-(5,6-difluoro-3-pyridinyl)-4-N-(2,2-dimethylpropyl)-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine;4-N-(2-fluoro-4-pyridinyl)-2-N-propan-2-yl-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine;2-N-propan-2-yl-4-N-[5-(trifluoromethyl)-3-pyridinyl]-6-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,5-triazine-2,4-diamine
CID 157132092
2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-fluoro-6-[2-[4-(trifluoromethylsulfonylmethyl)phenyl]ethyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide
CID 157272245
2-[4-[[[6-[cyclopropyl-[[4-(1,1-difluoroethyl)phenyl]methyl]amino]pyrimidin-4-yl]amino]methyl]phenyl]acetamide;N-[4-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1,1-difluoromethanesulfonamide;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide
CID 158517286
2-[5-[2-[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]-2-pyridinyl]acetamide;N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-fluoro-6-[2-(5-methylsulfonyl-2-pyridinyl)ethyl]pyrimidin-4-amine;N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-fluoro-6-[2-(6-methylsulfonyl-3-pyridinyl)ethyl]pyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide;1-[5-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one
CID 158544628
N,N-dimethyl-5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;N-methyl-5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[2-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylsulfonylcyclopropyl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 158769749
N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;N-[(5-fluoro-2-pyridinyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylquinazolin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)quinazolin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
CID 160890596
5-[6-[2-(benzenesulfonyl)propan-2-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[2-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[6-(2-methylsulfonylpropan-2-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;5-[2-morpholin-4-yl-6-(2-propan-2-ylsulfonylpropan-2-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 161002413
4-(1-aminoethyl)benzenesulfonamide;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-methylsulfinyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide;methane
CID 161378381
2-[5-[[[6-[cyclopropyl-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]acetamide;4-N-cyclopropyl-4-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-fluoro-6-N-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrimidine-4,6-diamine;4-N-cyclopropyl-4-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide;1-[5-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-pyridinyl]propan-2-one
CID 161896334
N-cyclopropyl-N-[3-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]propyl]-3-(trifluoromethyl)benzenesulfonamide;N,N-diethylethanamine;N-[3-[2-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]propyl]cyclopropanamine;3-(trifluoromethyl)benzenesulfonyl chloride
CID 161997878

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide?
The IUPAC name of N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide (CID 158906413) is N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide?
The canonical SMILES for N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide is CC(F)(F)c1ccc(CN(c2ncnc(CCc3ccc(CS(=O)(=O)C(F)F)cc3)c2F)C2CC2)cn1.CC(F)S(=O)(=O)Nc1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cn3)C3CC3)c2F)cc1.CS(=O)(=O)Nc1ncc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cc1F.CS(=O)(=O)c1ccc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cn3)C3CC3)c2F)cn1.
What is the InChIKey of N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide?
The InChIKey is JGCDVPXGBHIEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F5N4O2S.C23H23F5N6O2S.C22H21F5N6O2S.C21H20F4N6O2S/c1-25(29,30)21-11-7-18(12-31-21)13-34(19-8-9-19)23-22(26)20(32-15-33-23)10-6-16-2-4-17(5-3-16)14-37(35,36)24(27)28;1-14(24)37(35,36)33-17-5-2-15(3-6-17)10-30-21-20(25)22(32-13-31-21)34(19-8-9-19)12-18-7-4-16(11-29-18)23(26,27)28;1-36(34,35)32-19-17(23)8-14(9-28-19)10-29-20-18(24)21(31-12-30-20)33(16-6-7-16)11-13-2-4-15(5-3-13)22(25,26)27;1-34(32,33)17-7-2-13(8-27-17)9-28-19-18(22)20(30-12-29-19)31(16-5-6-16)11-15-4-3-14(10-26-15)21(23,24)25/h2-5,7,11-12,15,19,24H,6,8-10,13-14H2,1H3;2-7,11,13-14,19,33H,8-10,12H2,1H3,(H,30,31,32);2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,28,32)(H,29,30,31);2-4,7-8,10,12,16H,5-6,9,11H2,1H3,(H,28,29,30).
What are the key properties of N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide?
N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide has a molecular weight of 2108.09 g/mol, XLogP of 18.01, 38 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-6-[2-[4-(difluoromethylsulfonylmethyl)phenyl]ethyl]-5-fluoropyrimidin-4-amine;4-N-cyclopropyl-5-fluoro-6-N-[(6-methylsulfonyl-3-pyridinyl)methyl]-4-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-4,6-diamine;N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide;N-[4-[[[6-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]-1-fluoroethanesulfonamide is sourced from PubChem (CID 158906413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).