4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine

C105H119FN22O5S — CID 157067077

IUPAC4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine
SMILESC1=Cc2c(cccc2-c2nc(N3CCOCC3)c3sc(CN4CC5CNCC5C4)nc3n2)C1.CCn1c(CN2CCC(N(C)C)CC2)nc2c(N3CCOCC3)nc(-c3cccc4c3C=CC4)nc21.CN1CCN(Cc2ccc3nc(-c4cccc5c4C=CC5)nc(N4CCOCC4)c3c2)CC1.O=C(CCc1nc(-c2cc(F)cc3c2C=CC3)cc(N2CCOCC2)n1)c1cccnc1
InChIInChI=1S/C28H37N7O.C27H31N5O.C25H23FN4O2.C25H28N6OS/c1-4-35-24(19-33-13-11-21(12-14-33)32(2)3)29-25-27(34-15-17-36-18-16-34)30-26(31-28(25)35)23-10-6-8-20-7-5-9-22(20)23;1-30-10-12-31(13-11-30)19-20-8-9-25-24(18-20)27(32-14-16-33-17-15-32)29-26(28-25)23-7-3-5-21-4-2-6-22(21)23;26-19-13-17-3-1-5-20(17)21(14-19)22-15-25(30-9-11-32-12-10-30)29-24(28-22)7-6-23(31)18-4-2-8-27-16-18;1-3-16-4-2-6-20(19(16)5-1)23-28-24-22(25(29-23)31-7-9-32-10-8-31)33-21(27-24)15-30-13-17-11-26-12-18(17)14-30/h5-6,8-10,21H,4,7,11-19H2,1-3H3;2-3,5-9,18H,4,10-17,19H2,1H3;1-2,4-5,8,13-16H,3,6-7,9-12H2;1-2,4-6,17-18,26H,3,7-15H2
InChIKeyABZRURBKCNRHDI-UHFFFAOYSA-N
MW1820.32 g/mol
LogP13.60
Rot. Bonds20

About 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine

4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine (PubChem CID 157067077) has the molecular formula C105H119FN22O5S and a molecular weight of 1820.32 g/mol. Its IUPAC name is 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine
PubChem CID157067077
Molecular FormulaC105H119FN22O5S
Molecular Weight1820.32 g/mol
Exact Mass1818.94
IUPAC Name4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine
SMILESC1=Cc2c(cccc2-c2nc(N3CCOCC3)c3sc(CN4CC5CNCC5C4)nc3n2)C1.CCn1c(CN2CCC(N(C)C)CC2)nc2c(N3CCOCC3)nc(-c3cccc4c3C=CC4)nc21.CN1CCN(Cc2ccc3nc(-c4cccc5c4C=CC5)nc(N4CCOCC4)c3c2)CC1.O=C(CCc1nc(-c2cc(F)cc3c2C=CC3)cc(N2CCOCC2)n1)c1cccnc1
InChIInChI=1S/C28H37N7O.C27H31N5O.C25H23FN4O2.C25H28N6OS/c1-4-35-24(19-33-13-11-21(12-14-33)32(2)3)29-25-27(34-15-17-36-18-16-34)30-26(31-28(25)35)23-10-6-8-20-7-5-9-22(20)23;1-30-10-12-31(13-11-30)19-20-8-9-25-24(18-20)27(32-14-16-33-17-15-32)29-26(28-25)23-7-3-5-21-4-2-6-22(21)23;26-19-13-17-3-1-5-20(17)21(14-19)22-15-25(30-9-11-32-12-10-30)29-24(28-22)7-6-23(31)18-4-2-8-27-16-18;1-3-16-4-2-6-20(19(16)5-1)23-28-24-22(25(29-23)31-7-9-32-10-8-31)33-21(27-24)15-30-13-17-11-26-12-18(17)14-30/h5-6,8-10,21H,4,7,11-19H2,1-3H3;2-3,5-9,18H,4,10-17,19H2,1H3;1-2,4-5,8,13-16H,3,6-7,9-12H2;1-2,4-6,17-18,26H,3,7-15H2
InChIKeyABZRURBKCNRHDI-UHFFFAOYSA-N
XLogP13.60
TPSA241.90 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001820.32
LogP ≤ 513.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Analyze 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine with MolForge

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Related Compounds

1-(4-Aminophenyl)-2-[3-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]ethanone;2-[3-[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone;2-[3-[(3-cyclopropyl-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-(3-methylphenyl)ethanone;2-[3-[(3-cyclopropyl-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone;2-[3-[4-[4-(dimethylamino)cyclohexyl]thieno[3,2-d]pyrimidin-2-yl]phenyl]-1-(3-methylphenyl)ethanone
CID 159034275
1-[3-(2-Imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 163469216
3-amino-N-[(2R)-7,8-difluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(6S)-2-[(2R,3R)-2-(methoxymethyl)-3-methylpyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(6S)-2-[(2S,3S)-2-(methoxymethyl)-3-methylpyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;N-[(6S)-2-[(3R,4S)-3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide;N-[(6S)-2-[(3S,4R)-3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-1-ethylpyrrolo[2,3-b]pyridine-5-carboxamide
CID 167710207
4-(4-methylpiperazin-1-yl)-2-propan-2-yl-1,3-thiazole;5-methyl-1-propan-2-yl-2,3-dihydroindole;1-methyl-5-propan-2-yl-3H-indol-2-one;2-methyl-5-propan-2-yl-3H-isoindol-1-one;1-methyl-5-(4-propan-2-yl-2-pyridinyl)-3H-indol-2-one;1-methyl-5-propan-2-yl-3-pyridin-3-ylpyrrolo[2,3-b]pyridine;5-propan-2-yl-1,3-dihydroindol-2-one;2-propan-2-yl-4-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole;5-(4-propan-2-yl-2-pyridinyl)-1,3-dihydroindol-2-one;1-(4-propan-2-yl-2-pyridinyl)-2,3-dihydropyrrolo[3,2-c]pyridine;2-(4-propan-2-yl-2-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-3-one;1-propan-2-ylpyrrolo[3,2-c]pyridine
CID 157959681
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(isoquinolin-5-ylmethyl)pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine;N-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenyl]acetamide;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-3-ylmethyl)pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(quinolin-8-ylmethyl)pyridin-3-amine;6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-3-methylquinazolin-4-one
CID 158206863
1-[3-(2-Imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[5-methyl-2-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone;1-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-1,3-thiazol-5-yl]-2-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 158574248
4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;6-(6-fluoro-1H-inden-4-yl)-2-morpholin-4-yl-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine
CID 158578989
4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;4-[6-[[4-(azetidin-1-yl)piperidin-1-yl]methyl]-2-(6-fluoro-1H-inden-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine
CID 158781137
7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(1-methylpiperidin-4-yl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(2-morpholin-4-ylethyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[1-[(3-fluorophenyl)methyl]indol-5-yl]-N-(4-morpholin-4-ylphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 158830070
3-amino-N-[(2S)-6-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(6R)-2-[(3S,4S)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;3-amino-N-[(6R)-2-[(3R,4R)-3-amino-4-(fluoromethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;7-amino-3-methyl-N-[(2S)-6-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyrazine-6-carboxamide;3-amino-6-methyl-N-[(2S)-6-(9-oxa-3-azabicyclo[3.3.1]nonan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 167573190
3-amino-N-[(6R)-2-[(3R,4S)-3-methoxy-4-methylpyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;7-amino-3-methyl-N-[(6S)-2-piperidin-1-yl-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-b]pyrazine-6-carboxamide;3-amino-6-methyl-N-[(6R)-2-piperidin-1-yl-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-b]pyridine-2-carboxamide;3-amino-6-methyl-N-[(6S)-2-piperidin-1-yl-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-b]pyridine-2-carboxamide;6-amino-2-methyl-N-[(6S)-2-piperidin-1-yl-5,6,7,8-tetrahydroquinolin-6-yl]thieno[2,3-d][1,3]thiazole-5-carboxamide
CID 167578656
7-amino-N-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;7-amino-N-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-3-methylthieno[2,3-b]pyrazine-6-carboxamide;2-[(6S)-2-[(3R,4R)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone;2-[(6S)-2-[(3S,4S)-3-amino-4-(methoxymethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-1-(3-amino-6-methylthieno[2,3-b]pyridin-2-yl)ethanone
CID 167598718

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine?
The IUPAC name of 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine (CID 157067077) is 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine?
The canonical SMILES for 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine is C1=Cc2c(cccc2-c2nc(N3CCOCC3)c3sc(CN4CC5CNCC5C4)nc3n2)C1.CCn1c(CN2CCC(N(C)C)CC2)nc2c(N3CCOCC3)nc(-c3cccc4c3C=CC4)nc21.CN1CCN(Cc2ccc3nc(-c4cccc5c4C=CC5)nc(N4CCOCC4)c3c2)CC1.O=C(CCc1nc(-c2cc(F)cc3c2C=CC3)cc(N2CCOCC2)n1)c1cccnc1.
What is the InChIKey of 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine?
The InChIKey is ABZRURBKCNRHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O.C27H31N5O.C25H23FN4O2.C25H28N6OS/c1-4-35-24(19-33-13-11-21(12-14-33)32(2)3)29-25-27(34-15-17-36-18-16-34)30-26(31-28(25)35)23-10-6-8-20-7-5-9-22(20)23;1-30-10-12-31(13-11-30)19-20-8-9-25-24(18-20)27(32-14-16-33-17-15-32)29-26(28-25)23-7-3-5-21-4-2-6-22(21)23;26-19-13-17-3-1-5-20(17)21(14-19)22-15-25(30-9-11-32-12-10-30)29-24(28-22)7-6-23(31)18-4-2-8-27-16-18;1-3-16-4-2-6-20(19(16)5-1)23-28-24-22(25(29-23)31-7-9-32-10-8-31)33-21(27-24)15-30-13-17-11-26-12-18(17)14-30/h5-6,8-10,21H,4,7,11-19H2,1-3H3;2-3,5-9,18H,4,10-17,19H2,1H3;1-2,4-5,8,13-16H,3,6-7,9-12H2;1-2,4-6,17-18,26H,3,7-15H2.
What are the key properties of 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine?
4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine has a molecular weight of 1820.32 g/mol, XLogP of 13.60, 20 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-5-(1H-inden-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine;1-[[9-ethyl-2-(1H-inden-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine;3-[4-(6-fluoro-1H-inden-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-1-pyridin-3-ylpropan-1-one;4-[2-(1H-inden-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-yl]morpholine is sourced from PubChem (CID 157067077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).