3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole

C129H133F2N39O5S — CID 161499133

IUPAC3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole
SMILESCN(C)[C@H]1CCN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C1.CO[C@H]1CN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C[C@@H]1O.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCC(F)(F)CC4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCC(n5cccn5)C4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCOC(C)(C)C4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCS(=O)(=O)CC4)ncn2)=NC3)cn1
InChIInChI=1S/C23H22N8.C22H25N7.C22H24N6O.C21H20F2N6.C21H22N6O2.C20H20N6O2S/c1-29-13-18(12-28-29)16-3-4-17-11-24-23(20(17)9-16)21-10-22(26-15-25-21)30-8-5-19(14-30)31-7-2-6-27-31;1-27(2)18-6-7-29(13-18)21-9-20(24-14-25-21)22-19-8-15(4-5-16(19)10-23-22)17-11-26-28(3)12-17;1-22(2)13-28(6-7-29-22)20-9-19(24-14-25-20)21-18-8-15(4-5-16(18)10-23-21)17-11-26-27(3)12-17;1-28-12-16(11-27-28)14-2-3-15-10-24-20(17(15)8-14)18-9-19(26-13-25-18)29-6-4-21(22,23)5-7-29;1-26-9-15(8-25-26)13-3-4-14-7-22-21(16(14)5-13)17-6-20(24-12-23-17)27-10-18(28)19(11-27)29-2;1-25-12-16(11-24-25)14-2-3-15-10-21-20(17(15)8-14)18-9-19(23-13-22-18)26-4-6-29(27,28)7-5-26/h2-4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1H3;4-5,8-9,11-12,14,18H,6-7,10,13H2,1-3H3;4-5,8-9,11-12,14H,6-7,10,13H2,1-3H3;2-3,8-9,11-13H,4-7,10H2,1H3;3-6,8-9,12,18-19,28H,7,10-11H2,1-2H3;2-3,8-9,11-13H,4-7,10H2,1H3/t;18-;;;18-,19-;/m.0..0./s1
InChIKeyWGPJUUJWLIAPKE-BWXBZEOLSA-N
MW2379.81 g/mol
LogP14.44
Rot. Bonds21

About 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole

3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole (PubChem CID 161499133) has the molecular formula C129H133F2N39O5S and a molecular weight of 2379.81 g/mol. Its IUPAC name is 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole.

Molecular Properties

Compound Name3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole
PubChem CID161499133
Molecular FormulaC129H133F2N39O5S
Molecular Weight2379.81 g/mol
Exact Mass2378.10
IUPAC Name3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole
SMILESCN(C)[C@H]1CCN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C1.CO[C@H]1CN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C[C@@H]1O.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCC(F)(F)CC4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCC(n5cccn5)C4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCOC(C)(C)C4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCS(=O)(=O)CC4)ncn2)=NC3)cn1
InChIInChI=1S/C23H22N8.C22H25N7.C22H24N6O.C21H20F2N6.C21H22N6O2.C20H20N6O2S/c1-29-13-18(12-28-29)16-3-4-17-11-24-23(20(17)9-16)21-10-22(26-15-25-21)30-8-5-19(14-30)31-7-2-6-27-31;1-27(2)18-6-7-29(13-18)21-9-20(24-14-25-21)22-19-8-15(4-5-16(19)10-23-22)17-11-26-28(3)12-17;1-22(2)13-28(6-7-29-22)20-9-19(24-14-25-20)21-18-8-15(4-5-16(18)10-23-21)17-11-26-27(3)12-17;1-28-12-16(11-27-28)14-2-3-15-10-24-20(17(15)8-14)18-9-19(26-13-25-18)29-6-4-21(22,23)5-7-29;1-26-9-15(8-25-26)13-3-4-14-7-22-21(16(14)5-13)17-6-20(24-12-23-17)27-10-18(28)19(11-27)29-2;1-25-12-16(11-24-25)14-2-3-15-10-21-20(17(15)8-14)18-9-19(23-13-22-18)26-4-6-29(27,28)7-5-26/h2-4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1H3;4-5,8-9,11-12,14,18H,6-7,10,13H2,1-3H3;4-5,8-9,11-12,14H,6-7,10,13H2,1-3H3;2-3,8-9,11-13H,4-7,10H2,1H3;3-6,8-9,12,18-19,28H,7,10-11H2,1-2H3;2-3,8-9,11-13H,4-7,10H2,1H3/t;18-;;;18-,19-;/m.0..0./s1
InChIKeyWGPJUUJWLIAPKE-BWXBZEOLSA-N
XLogP14.44
TPSA449.09 Ų
H-Bond Donors1
H-Bond Acceptors44
Rotatable Bonds21
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002379.81
LogP ≤ 514.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1044

Analyze 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole with MolForge

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Launch Full Analysis

Related Compounds

5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-3-ylmethyl)pyrimidin-4-amine;2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(6-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine;1,1,1-trifluoro-3-[[2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]propan-2-ol
CID 158054802
(3S)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(3R)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine;(1S,2S,6S)-2-fluoro-6-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[3-(methylsulfonimidoyl)propyl]pyrimidin-4-amine
CID 158490366
(1S,5R)-3-(4-tert-butylphenyl)-8-azabicyclo[3.2.1]octane;4-(4-tert-butylphenyl)-1-methylpyrazole;4-(4-tert-butylphenyl)-2-methylpyridine;4-[(4-tert-butylphenyl)methyl]-1,4-thiazinane 1,1-dioxide;3-(4-tert-butylphenyl)piperidine;4-[2-[4-(4-tert-butylphenyl)pyrazol-1-yl]ethyl]morpholine;5-(4-tert-butylphenyl)pyridin-2-amine;4-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperidine
CID 159900371
3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;6-[6-[5-fluoro-6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazine;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[(3R)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;7-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;[(3S)-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 160010204
N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2R)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol
CID 161802702
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol;(2S)-3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol
CID 157450598
N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-methylsulfonylcyclobutyl)pyrimidin-4-amine;5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine;3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]oxetan-3-ol
CID 157488255
(2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;(3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;5-(1-methylpyrazol-4-yl)-3-(2-piperidin-1-yl-4-pyridinyl)-1H-isoindole;5-(1-methylpyrazol-4-yl)-3-(2-pyrrolidin-1-yl-4-pyridinyl)-1H-isoindole;5-(1-methylpyrazol-4-yl)-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole
CID 157740634
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;[1-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclobutyl]methanol;(2S)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol;(2R)-3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]propane-1,2-diol
CID 158063725
(3S,4S)-4-methoxy-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;(2R)-2-methyl-4-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]morpholine;3-methyl-1-[4-[6-(1-methylpyrazol-4-yl)indazol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;6-(1-methylpyrazol-4-yl)-1-[2-(4-pyrimidin-4-ylpiperazin-1-yl)-4-pyridinyl]indazole
CID 158275764
3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(2R)-2-methyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-methyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]piperidin-3-ol;1-[1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol;[(3R)-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 158351141
2-[[1-(2-Ethylsulfonylethyl)pyrazol-3-yl]methyl]-8-methyl-9-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-5,6-dihydropyrrolo[3,4-h]quinazoline;bis(2-[[1-(2-methoxyethyl)pyrazol-3-yl]methyl]-8-methyl-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline);8-methyl-2-[(1-methylpyrazol-4-yl)methyl]-9-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-5,6-dihydropyrrolo[3,4-h]quinazoline
CID 158469313

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The IUPAC name of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole (CID 161499133) is 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole.
What is the SMILES notation for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The canonical SMILES for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole is CN(C)[C@H]1CCN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C1.CO[C@H]1CN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C[C@@H]1O.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCC(F)(F)CC4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCC(n5cccn5)C4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCOC(C)(C)C4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCS(=O)(=O)CC4)ncn2)=NC3)cn1.
What is the InChIKey of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The InChIKey is WGPJUUJWLIAPKE-BWXBZEOLSA-N. The full InChI is InChI=1S/C23H22N8.C22H25N7.C22H24N6O.C21H20F2N6.C21H22N6O2.C20H20N6O2S/c1-29-13-18(12-28-29)16-3-4-17-11-24-23(20(17)9-16)21-10-22(26-15-25-21)30-8-5-19(14-30)31-7-2-6-27-31;1-27(2)18-6-7-29(13-18)21-9-20(24-14-25-21)22-19-8-15(4-5-16(19)10-23-22)17-11-26-28(3)12-17;1-22(2)13-28(6-7-29-22)20-9-19(24-14-25-20)21-18-8-15(4-5-16(18)10-23-21)17-11-26-27(3)12-17;1-28-12-16(11-27-28)14-2-3-15-10-24-20(17(15)8-14)18-9-19(26-13-25-18)29-6-4-21(22,23)5-7-29;1-26-9-15(8-25-26)13-3-4-14-7-22-21(16(14)5-13)17-6-20(24-12-23-17)27-10-18(28)19(11-27)29-2;1-25-12-16(11-24-25)14-2-3-15-10-21-20(17(15)8-14)18-9-19(23-13-22-18)26-4-6-29(27,28)7-5-26/h2-4,6-7,9-10,12-13,15,19H,5,8,11,14H2,1H3;4-5,8-9,11-12,14,18H,6-7,10,13H2,1-3H3;4-5,8-9,11-12,14H,6-7,10,13H2,1-3H3;2-3,8-9,11-13H,4-7,10H2,1H3;3-6,8-9,12,18-19,28H,7,10-11H2,1-2H3;2-3,8-9,11-13H,4-7,10H2,1H3/t;18-;;;18-,19-;/m.0..0./s1.
What are the key properties of 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole?
3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole has a molecular weight of 2379.81 g/mol, XLogP of 14.44, 21 rotatable bonds, 1 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S)-N,N-dimethyl-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-amine;(3S,4S)-4-methoxy-1-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-(1-methylpyrazol-4-yl)-3-[6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-1H-isoindole is sourced from PubChem (CID 161499133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).