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

C127H134N36O6S — CID 158351141

IUPAC3-[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
SMILESCC(O)C1CCN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C1.CO[C@H]1CCN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C1.C[C@@H]1CN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)CCO1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCCC(C)(O)C4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCS(=O)CC4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CC[C@@H](CO)C4)ncn2)=NC3)cn1
InChIInChI=1S/2C22H24N6O.3C21H22N6O.C20H20N6OS/c1-22(29)6-3-7-28(13-22)20-9-19(24-14-25-20)21-18-8-15(4-5-16(18)10-23-21)17-11-26-27(2)12-17;1-14(29)17-5-6-28(12-17)21-8-20(24-13-25-21)22-19-7-15(3-4-16(19)9-23-22)18-10-26-27(2)11-18;1-26-11-16(10-25-26)14-3-4-15-9-22-21(18(15)7-14)19-8-20(24-13-23-19)27-6-5-17(12-27)28-2;1-14-11-27(5-6-28-14)20-8-19(23-13-24-20)21-18-7-15(3-4-16(18)9-22-21)17-10-25-26(2)12-17;1-26-11-17(9-25-26)15-2-3-16-8-22-21(18(16)6-15)19-7-20(24-13-23-19)27-5-4-14(10-27)12-28;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)26-4-6-28(27)7-5-26/h4-5,8-9,11-12,14,29H,3,6-7,10,13H2,1-2H3;3-4,7-8,10-11,13-14,17,29H,5-6,9,12H2,1-2H3;3-4,7-8,10-11,13,17H,5-6,9,12H2,1-2H3;3-4,7-8,10,12-14H,5-6,9,11H2,1-2H3;2-3,6-7,9,11,13-14,28H,4-5,8,10,12H2,1H3;2-3,8-9,11-13H,4-7,10H2,1H3/t;;17-;2*14-;/m..011./s1
InChIKeyGSIISKGSRJFMHD-OXNOCJSXSA-N
MW2292.78 g/mol
LogP13.76
Rot. Bonds21

About 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

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 (PubChem CID 158351141) has the molecular formula C127H134N36O6S and a molecular weight of 2292.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158351141
Molecular FormulaC127H134N36O6S
Molecular Weight2292.78 g/mol
Exact Mass2291.10
IUPAC Name3-[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
SMILESCC(O)C1CCN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C1.CO[C@H]1CCN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C1.C[C@@H]1CN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)CCO1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCCC(C)(O)C4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCS(=O)CC4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CC[C@@H](CO)C4)ncn2)=NC3)cn1
InChIInChI=1S/2C22H24N6O.3C21H22N6O.C20H20N6OS/c1-22(29)6-3-7-28(13-22)20-9-19(24-14-25-20)21-18-8-15(4-5-16(18)10-23-21)17-11-26-27(2)12-17;1-14(29)17-5-6-28(12-17)21-8-20(24-13-25-21)22-19-7-15(3-4-16(19)9-23-22)18-10-26-27(2)11-18;1-26-11-16(10-25-26)14-3-4-15-9-22-21(18(15)7-14)19-8-20(24-13-23-19)27-6-5-17(12-27)28-2;1-14-11-27(5-6-28-14)20-8-19(23-13-24-20)21-18-7-15(3-4-16(18)9-22-21)17-10-25-26(2)12-17;1-26-11-17(9-25-26)15-2-3-16-8-22-21(18(16)6-15)19-7-20(24-13-23-19)27-5-4-14(10-27)12-28;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)26-4-6-28(27)7-5-26/h4-5,8-9,11-12,14,29H,3,6-7,10,13H2,1-2H3;3-4,7-8,10-11,13-14,17,29H,5-6,9,12H2,1-2H3;3-4,7-8,10-11,13,17H,5-6,9,12H2,1-2H3;3-4,7-8,10,12-14H,5-6,9,11H2,1-2H3;2-3,6-7,9,11,13-14,28H,4-5,8,10,12H2,1H3;2-3,8-9,11-13H,4-7,10H2,1H3/t;;17-;2*14-;/m..011./s1
InChIKeyGSIISKGSRJFMHD-OXNOCJSXSA-N
XLogP13.76
TPSA451.42 Ų
H-Bond Donors3
H-Bond Acceptors42
Rotatable Bonds21
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002292.78
LogP ≤ 513.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1042

Analyze 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 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
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
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
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
4-[2-Methoxy-5-methyl-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-4-yl]morpholine;4-[2-methyl-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-4-yl]morpholine;4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]morpholine;1-(1-methylpyrazol-4-yl)-3-[4-morpholin-4-yl-6-(3-phenylpyrazol-1-yl)pyrimidin-2-yl]propan-1-ol;1-(1-methylpyrazol-4-yl)-3-[4-morpholin-4-yl-6-(3-phenylpyrazol-1-yl)pyrimidin-2-yl]prop-2-yn-1-ol
CID 163417280
CID 157269008
CID 157269008
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
(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-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-amine;bis(1-methyl-4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol);3-(3-methylphenyl)-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine;4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol;[4-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 158037504
(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
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
2-Methyl-1-[3-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]methyl]pyrazol-1-yl]propan-2-ol;4-[2-[4-[[8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]methyl]pyrazol-1-yl]ethyl]morpholine;4-[2-[4-[[8-methyl-9-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-5,6-dihydropyrrolo[3,4-h]quinazolin-2-yl]methyl]pyrazol-1-yl]ethyl]morpholine
CID 159312462

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)C1CCN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C1.CO[C@H]1CCN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)C1.C[C@@H]1CN(c2cc(C3=NCc4ccc(-c5cnn(C)c5)cc43)ncn2)CCO1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCCC(C)(O)C4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CCS(=O)CC4)ncn2)=NC3)cn1.Cn1cc(-c2ccc3c(c2)C(c2cc(N4CC[C@@H](CO)C4)ncn2)=NC3)cn1.
What is the InChIKey of 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?
The InChIKey is GSIISKGSRJFMHD-OXNOCJSXSA-N. The full InChI is InChI=1S/2C22H24N6O.3C21H22N6O.C20H20N6OS/c1-22(29)6-3-7-28(13-22)20-9-19(24-14-25-20)21-18-8-15(4-5-16(18)10-23-21)17-11-26-27(2)12-17;1-14(29)17-5-6-28(12-17)21-8-20(24-13-25-21)22-19-7-15(3-4-16(19)9-23-22)18-10-26-27(2)11-18;1-26-11-16(10-25-26)14-3-4-15-9-22-21(18(15)7-14)19-8-20(24-13-23-19)27-6-5-17(12-27)28-2;1-14-11-27(5-6-28-14)20-8-19(23-13-24-20)21-18-7-15(3-4-16(18)9-22-21)17-10-25-26(2)12-17;1-26-11-17(9-25-26)15-2-3-16-8-22-21(18(16)6-15)19-7-20(24-13-23-19)27-5-4-14(10-27)12-28;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)26-4-6-28(27)7-5-26/h4-5,8-9,11-12,14,29H,3,6-7,10,13H2,1-2H3;3-4,7-8,10-11,13-14,17,29H,5-6,9,12H2,1-2H3;3-4,7-8,10-11,13,17H,5-6,9,12H2,1-2H3;3-4,7-8,10,12-14H,5-6,9,11H2,1-2H3;2-3,6-7,9,11,13-14,28H,4-5,8,10,12H2,1H3;2-3,8-9,11-13H,4-7,10H2,1H3/t;;17-;2*14-;/m..011./s1.
What are the key properties of 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?
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 has a molecular weight of 2292.78 g/mol, XLogP of 13.76, 21 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158351141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).