(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine

C119H136N26O16S — CID 163594511

IUPAC(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine
SMILESCOCCS(=O)c1cc(-n2ccc(-c3cccc(C)c3)n2)nc(OCC2CCCO2)n1.Cc1cccc(-c2ccn(-c3cc(C4CCOC4)nc(OCC4CCCO4)n3)n2)c1.Cc1cccc(-c2ccn(-c3cc(N4CCOCC4CO)nc(OCC4CCCO4)n3)n2)c1.Cc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCc4ncccn4)n3)n2)c1.Cc1cccc(COc2cn(C)c3c(N4CCOCC4)nc(OCCc4cnn(C)c4)nc23)c1
InChIInChI=1S/C25H25N7O2.C25H30N6O3.C24H29N5O4.C23H26N4O3.C22H26N4O4S/c1-17-4-2-5-18(14-17)19-6-12-32(30-19)24-15-23(31-11-7-21-20(31)8-13-33-21)28-25(29-24)34-16-22-26-9-3-10-27-22;1-18-5-4-6-19(13-18)17-34-21-16-29(2)23-22(21)27-25(28-24(23)31-8-11-32-12-9-31)33-10-7-20-14-26-30(3)15-20;1-17-4-2-5-18(12-17)21-7-8-29(27-21)23-13-22(28-9-11-31-15-19(28)14-30)25-24(26-23)33-16-20-6-3-10-32-20;1-16-4-2-5-17(12-16)20-7-9-27(26-20)22-13-21(18-8-11-28-14-18)24-23(25-22)30-15-19-6-3-10-29-19;1-16-5-3-6-17(13-16)19-8-9-26(25-19)20-14-21(31(27)12-11-28-2)24-22(23-20)30-15-18-7-4-10-29-18/h2-6,9-10,12,14-15,20-21H,7-8,11,13,16H2,1H3;4-6,13-16H,7-12,17H2,1-3H3;2,4-5,7-8,12-13,19-20,30H,3,6,9-11,14-16H2,1H3;2,4-5,7,9,12-13,18-19H,3,6,8,10-11,14-15H2,1H3;3,5-6,8-9,13-14,18H,4,7,10-12,15H2,1-2H3/t20-,21-;;;;/m1..../s1
InChIKeyGSGQVQWNVYLCBA-ZPVXIRCVSA-N
MW2218.63 g/mol
LogP15.46
Rot. Bonds36

About (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine

(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine (PubChem CID 163594511) has the molecular formula C119H136N26O16S and a molecular weight of 2218.63 g/mol. Its IUPAC name is (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine.

Molecular Properties

Compound Name(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine
PubChem CID163594511
Molecular FormulaC119H136N26O16S
Molecular Weight2218.63 g/mol
Exact Mass2217.03
IUPAC Name(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine
SMILESCOCCS(=O)c1cc(-n2ccc(-c3cccc(C)c3)n2)nc(OCC2CCCO2)n1.Cc1cccc(-c2ccn(-c3cc(C4CCOC4)nc(OCC4CCCO4)n3)n2)c1.Cc1cccc(-c2ccn(-c3cc(N4CCOCC4CO)nc(OCC4CCCO4)n3)n2)c1.Cc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCc4ncccn4)n3)n2)c1.Cc1cccc(COc2cn(C)c3c(N4CCOCC4)nc(OCCc4cnn(C)c4)nc23)c1
InChIInChI=1S/C25H25N7O2.C25H30N6O3.C24H29N5O4.C23H26N4O3.C22H26N4O4S/c1-17-4-2-5-18(14-17)19-6-12-32(30-19)24-15-23(31-11-7-21-20(31)8-13-33-21)28-25(29-24)34-16-22-26-9-3-10-27-22;1-18-5-4-6-19(13-18)17-34-21-16-29(2)23-22(21)27-25(28-24(23)31-8-11-32-12-9-31)33-10-7-20-14-26-30(3)15-20;1-17-4-2-5-18(12-17)21-7-8-29(27-21)23-13-22(28-9-11-31-15-19(28)14-30)25-24(26-23)33-16-20-6-3-10-32-20;1-16-4-2-5-17(12-16)20-7-9-27(26-20)22-13-21(18-8-11-28-14-18)24-23(25-22)30-15-19-6-3-10-29-19;1-16-5-3-6-17(13-16)19-8-9-26(25-19)20-14-21(31(27)12-11-28-2)24-22(23-20)30-15-18-7-4-10-29-18/h2-6,9-10,12,14-15,20-21H,7-8,11,13,16H2,1H3;4-6,13-16H,7-12,17H2,1-3H3;2,4-5,7-8,12-13,19-20,30H,3,6,9-11,14-16H2,1H3;2,4-5,7,9,12-13,18-19H,3,6,8,10-11,14-15H2,1H3;3,5-6,8-9,13-14,18H,4,7,10-12,15H2,1-2H3/t20-,21-;;;;/m1..../s1
InChIKeyGSGQVQWNVYLCBA-ZPVXIRCVSA-N
XLogP15.46
TPSA424.95 Ų
H-Bond Donors1
H-Bond Acceptors42
Rotatable Bonds36
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002218.63
LogP ≤ 515.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1042

Analyze (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine with MolForge

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Related Compounds

4,6-dimethoxy-5-[3-(1-methylpyrazol-3-yl)-5-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-4-yl]pyrimidine;4-(2,6-dimethoxyphenyl)-3-[[(2R)-2-methoxy-2-(4-methyl-2-methylsulfonylphenyl)ethyl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazole;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrazine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyridine;(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methoxypyrazin-2-yl)propan-1-ol;2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methylpyrimidine
CID 158352516
CID 158431330
CID 158431330
CID 158457431
CID 158457431
CID 158583917
CID 158583917
(2S)-2-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenylethanol;N-benzyl-6-chloro-2-methylpyrazolo[3,4-d]pyrimidin-4-amine;N-benzyl-2-fluoro-9-(1-methylpyrrolidin-3-yl)purin-6-amine;6-benzylsulfanyl-2-fluoro-9-methylpurine;2-fluoro-9-methyl-6-phenylmethoxypurine;2-fluoro-9-methyl-N-(pyridin-3-ylmethyl)purin-6-amine
CID 158968231
(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine
CID 160840331
1-Methyl-4-propan-2-ylbenzene;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;3-(3-propan-2-ylphenoxy)propane-1,2-diol;4-[2-(4-propan-2-ylphenyl)ethyl]morpholine;4-[(4-propan-2-ylphenyl)methyl]morpholine;1-[(3-propan-2-ylphenyl)methyl]pyrrolidine;1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;2-propan-2-ylpyridine;4-[(6-propan-2-yl-2-pyridinyl)methyl]morpholine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;2-propan-2-yl-5-(pyrrolidin-1-ylmethyl)pyridine;2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)pyridine;2-propan-2-yl-1,3-thiazole;4-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]morpholine;4-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]morpholine
CID 161331070
10-chloro-5-(3,5-dimethylimidazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;11-chloro-5-(1,4-dimethylpyrazol-5-yl)-8-[(R)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(3,5-dimethylimidazol-4-yl)-13-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-(1,4-dimethylpyrazol-5-yl)-10-methoxy-8-[oxan-4-yl(phenyl)methyl]-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 161920359
4-[4-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-6-[3-(3-methoxyphenyl)pyrazol-1-yl]pyrimidin-2-yl]oxybutane-1,2-diol;(3aR,6aR)-4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-[6-[3-(3-methoxyphenyl)pyrazol-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyrimidin-4-yl]morpholine;4-[4-[3-(3-methoxyphenyl)pyrazol-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]oxybutane-1,2-diol;4-[6-(4-phenylimidazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholine
CID 164035000

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine?
The IUPAC name of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine (CID 163594511) is (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine.
What is the SMILES notation for (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine?
The canonical SMILES for (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine is COCCS(=O)c1cc(-n2ccc(-c3cccc(C)c3)n2)nc(OCC2CCCO2)n1.Cc1cccc(-c2ccn(-c3cc(C4CCOC4)nc(OCC4CCCO4)n3)n2)c1.Cc1cccc(-c2ccn(-c3cc(N4CCOCC4CO)nc(OCC4CCCO4)n3)n2)c1.Cc1cccc(-c2ccn(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCc4ncccn4)n3)n2)c1.Cc1cccc(COc2cn(C)c3c(N4CCOCC4)nc(OCCc4cnn(C)c4)nc23)c1.
What is the InChIKey of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine?
The InChIKey is GSGQVQWNVYLCBA-ZPVXIRCVSA-N. The full InChI is InChI=1S/C25H25N7O2.C25H30N6O3.C24H29N5O4.C23H26N4O3.C22H26N4O4S/c1-17-4-2-5-18(14-17)19-6-12-32(30-19)24-15-23(31-11-7-21-20(31)8-13-33-21)28-25(29-24)34-16-22-26-9-3-10-27-22;1-18-5-4-6-19(13-18)17-34-21-16-29(2)23-22(21)27-25(28-24(23)31-8-11-32-12-9-31)33-10-7-20-14-26-30(3)15-20;1-17-4-2-5-18(12-17)21-7-8-29(27-21)23-13-22(28-9-11-31-15-19(28)14-30)25-24(26-23)33-16-20-6-3-10-32-20;1-16-4-2-5-17(12-16)20-7-9-27(26-20)22-13-21(18-8-11-28-14-18)24-23(25-22)30-15-19-6-3-10-29-19;1-16-5-3-6-17(13-16)19-8-9-26(25-19)20-14-21(31(27)12-11-28-2)24-22(23-20)30-15-18-7-4-10-29-18/h2-6,9-10,12,14-15,20-21H,7-8,11,13,16H2,1H3;4-6,13-16H,7-12,17H2,1-3H3;2,4-5,7-8,12-13,19-20,30H,3,6,9-11,14-16H2,1H3;2,4-5,7,9,12-13,18-19H,3,6,8,10-11,14-15H2,1H3;3,5-6,8-9,13-14,18H,4,7,10-12,15H2,1-2H3/t20-,21-;;;;/m1..../s1.
What are the key properties of (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine?
(3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine has a molecular weight of 2218.63 g/mol, XLogP of 15.46, 36 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(pyrimidin-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-(2-methoxyethylsulfinyl)-6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidine;4-[5-methyl-7-[(3-methylphenyl)methoxy]-2-[2-(1-methylpyrazol-4-yl)ethoxy]pyrrolo[3,2-d]pyrimidin-4-yl]morpholine;[4-[6-[3-(3-methylphenyl)pyrazol-1-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholin-3-yl]methanol;4-[3-(3-methylphenyl)pyrazol-1-yl]-6-(oxolan-3-yl)-2-(oxolan-2-ylmethoxy)pyrimidine is sourced from PubChem (CID 163594511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).