3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole

C131H155F4N29O9 — CID 162030238

IUPAC3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole
SMILESCC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(CF)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(O)(C(F)(F)F)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(n4cccn4)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(n4ccnc4)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCCC(C(C)(C)O)C3)ncn1)=NC2.COCCN1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1
InChIInChI=1S/C23H26N6O.C23H30N4O2.C22H24N6O.C22H29N5O2.C21H23F3N4O2.C20H23FN4O/c1-16(2)30-19-5-4-17-14-24-23(20(17)12-19)21-13-22(26-15-25-21)28-10-6-18(7-11-28)29-9-3-8-27-29;1-15(2)29-18-8-7-16-12-24-22(19(16)10-18)20-11-21(26-14-25-20)27-9-5-6-17(13-27)23(3,4)28;1-15(2)29-18-4-3-16-11-24-22(19(16)9-18)20-10-21(26-13-25-20)27-7-5-17(12-27)28-8-6-23-14-28;1-16(2)29-18-5-4-17-14-23-22(19(17)12-18)20-13-21(25-15-24-20)27-8-6-26(7-9-27)10-11-28-3;1-13(2)30-15-4-3-14-11-25-19(16(14)9-15)17-10-18(27-12-26-17)28-7-5-20(29,6-8-28)21(22,23)24;1-13(2)26-16-4-3-15-10-22-20(17(15)7-16)18-8-19(24-12-23-18)25-6-5-14(9-21)11-25/h3-5,8-9,12-13,15-16,18H,6-7,10-11,14H2,1-2H3;7-8,10-11,14-15,17,28H,5-6,9,12-13H2,1-4H3;3-4,6,8-10,13-15,17H,5,7,11-12H2,1-2H3;4-5,12-13,15-16H,6-11,14H2,1-3H3;3-4,9-10,12-13,29H,5-8,11H2,1-2H3;3-4,7-8,12-14H,5-6,9-11H2,1-2H3
InChIKeyYVXPXOIZLJHAMI-UHFFFAOYSA-N
MW2355.87 g/mol
LogP19.82
Rot. Bonds31

About 3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole

3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole (PubChem CID 162030238) has the molecular formula C131H155F4N29O9 and a molecular weight of 2355.87 g/mol. Its IUPAC name is 3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole.

Molecular Properties

Compound Name3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole
PubChem CID162030238
Molecular FormulaC131H155F4N29O9
Molecular Weight2355.87 g/mol
Exact Mass2354.25
IUPAC Name3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole
SMILESCC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(CF)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(O)(C(F)(F)F)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(n4cccn4)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(n4ccnc4)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCCC(C(C)(C)O)C3)ncn1)=NC2.COCCN1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1
InChIInChI=1S/C23H26N6O.C23H30N4O2.C22H24N6O.C22H29N5O2.C21H23F3N4O2.C20H23FN4O/c1-16(2)30-19-5-4-17-14-24-23(20(17)12-19)21-13-22(26-15-25-21)28-10-6-18(7-11-28)29-9-3-8-27-29;1-15(2)29-18-8-7-16-12-24-22(19(16)10-18)20-11-21(26-14-25-20)27-9-5-6-17(13-27)23(3,4)28;1-15(2)29-18-4-3-16-11-24-22(19(16)9-18)20-10-21(26-13-25-20)27-7-5-17(12-27)28-8-6-23-14-28;1-16(2)29-18-5-4-17-14-23-22(19(17)12-18)20-13-21(25-15-24-20)27-8-6-26(7-9-27)10-11-28-3;1-13(2)30-15-4-3-14-11-25-19(16(14)9-15)17-10-18(27-12-26-17)28-7-5-20(29,6-8-28)21(22,23)24;1-13(2)26-16-4-3-15-10-22-20(17(15)7-16)18-8-19(24-12-23-18)25-6-5-14(9-21)11-25/h3-5,8-9,12-13,15-16,18H,6-7,10-11,14H2,1-2H3;7-8,10-11,14-15,17,28H,5-6,9,12-13H2,1-4H3;3-4,6,8-10,13-15,17H,5,7,11-12H2,1-2H3;4-5,12-13,15-16H,6-11,14H2,1-3H3;3-4,9-10,12-13,29H,5-8,11H2,1-2H3;3-4,7-8,12-14H,5-6,9-11H2,1-2H3
InChIKeyYVXPXOIZLJHAMI-UHFFFAOYSA-N
XLogP19.82
TPSA392.23 Ų
H-Bond Donors2
H-Bond Acceptors38
Rotatable Bonds31
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002355.87
LogP ≤ 519.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1038

Analyze 3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole 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

WO2022090481, Example I-173
CID 163273431
WO2022090481, Example I-180
CID 164514238
WO2022090481, Example I-221
CID 164514250
2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-[2-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-6-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1H-pyrazol-2-ium-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 123709459
4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 157116905
3-[6-[(4-Hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzonitrile;1-methyl-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine;2-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]ethanol;4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol;2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol
CID 157145168
3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1-fluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1-fluoroethyl)-6-[4-(2-methoxypropan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1-fluoroethyl)-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1-fluoroethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1-fluoroethyl)-6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(2-fluoro-2-methylcyclopropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 157150882
6-[4-(1,1-Difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-f][1,2,4]triazine;3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-(3,5-difluoro-4-phenoxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-(4-phenoxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 157166926
3-[cyclopropylmethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[difluoro(propan-2-yloxy)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyridine;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 157167221
1-Tert-butyl-9-(1-tert-butylpyridin-1-ium-2-yl)carbazole;1-tert-butyl-2-(1-propan-2-ylimidazol-2-yl)pyridin-1-ium;ethane;2-(1,1,1,3,3,3-hexafluoro-2-propan-2-yloxypropan-2-yl)-1-propan-2-ylpyridin-1-ium;1-propan-2-yl-8-propan-2-yloxy-1,5-naphthyridin-1-ium;1-propan-2-yl-8-propan-2-yloxyquinolin-1-ium;1-propan-2-yl-2-(2-propan-2-ylpyrazol-3-yl)pyridin-1-ium;1-propan-2-yl-2-(1-propan-2-ylpyridin-1-ium-2-yl)benzimidazole
CID 157198497
3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(2-methylpropoxy)methyl]-6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 157207637
3-[ethoxy(difluoro)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine;6-[5-fluoro-6-(1,1,1-trifluoro-2-methylpropan-2-yl)oxy-3-pyridinyl]-3-(methoxymethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 157225091

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The IUPAC name of 3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole (CID 162030238) is 3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole.
What is the SMILES notation for 3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The canonical SMILES for 3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole is CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(CF)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(O)(C(F)(F)F)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(n4cccn4)CC3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(n4ccnc4)C3)ncn1)=NC2.CC(C)Oc1ccc2c(c1)C(c1cc(N3CCCC(C(C)(C)O)C3)ncn1)=NC2.COCCN1CCN(c2cc(C3=NCc4ccc(OC(C)C)cc43)ncn2)CC1.
What is the InChIKey of 3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole?
The InChIKey is YVXPXOIZLJHAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O.C23H30N4O2.C22H24N6O.C22H29N5O2.C21H23F3N4O2.C20H23FN4O/c1-16(2)30-19-5-4-17-14-24-23(20(17)12-19)21-13-22(26-15-25-21)28-10-6-18(7-11-28)29-9-3-8-27-29;1-15(2)29-18-8-7-16-12-24-22(19(16)10-18)20-11-21(26-14-25-20)27-9-5-6-17(13-27)23(3,4)28;1-15(2)29-18-4-3-16-11-24-22(19(16)9-18)20-10-21(26-13-25-20)27-7-5-17(12-27)28-8-6-23-14-28;1-16(2)29-18-5-4-17-14-23-22(19(17)12-18)20-13-21(25-15-24-20)27-8-6-26(7-9-27)10-11-28-3;1-13(2)30-15-4-3-14-11-25-19(16(14)9-15)17-10-18(27-12-26-17)28-7-5-20(29,6-8-28)21(22,23)24;1-13(2)26-16-4-3-15-10-22-20(17(15)7-16)18-8-19(24-12-23-18)25-6-5-14(9-21)11-25/h3-5,8-9,12-13,15-16,18H,6-7,10-11,14H2,1-2H3;7-8,10-11,14-15,17,28H,5-6,9,12-13H2,1-4H3;3-4,6,8-10,13-15,17H,5,7,11-12H2,1-2H3;4-5,12-13,15-16H,6-11,14H2,1-3H3;3-4,9-10,12-13,29H,5-8,11H2,1-2H3;3-4,7-8,12-14H,5-6,9-11H2,1-2H3.
What are the key properties of 3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole?
3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole has a molecular weight of 2355.87 g/mol, XLogP of 19.82, 31 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole is sourced from PubChem (CID 162030238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).