ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C102H113N19O3S5 — CID 159077862

IUPACethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCOC(=O)N1CCc2c(sc3ncnc(N[C@H](CC)c4ccccc4)c23)C1.CC[C@@H](Nc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCC3)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCN(CCN1CCOCC1)C3)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCNC3)c1ccccc1
InChIInChI=1S/C24H31N5OS.C21H24N4O2S.C21H19N3S.C18H20N4S.C18H19N3S/c1-2-20(18-6-4-3-5-7-18)27-23-22-19-8-9-29(11-10-28-12-14-30-15-13-28)16-21(19)31-24(22)26-17-25-23;1-3-16(14-8-6-5-7-9-14)24-19-18-15-10-11-25(21(26)27-4-2)12-17(15)28-20(18)23-13-22-19;1-2-18(15-9-5-3-6-10-15)24-20-17-13-19(16-11-7-4-8-12-16)25-21(17)23-14-22-20;1-2-14(12-6-4-3-5-7-12)22-17-16-13-8-9-19-10-15(13)23-18(16)21-11-20-17;1-2-14(12-7-4-3-5-8-12)21-17-16-13-9-6-10-15(13)22-18(16)20-11-19-17/h3-7,17,20H,2,8-16H2,1H3,(H,25,26,27);5-9,13,16H,3-4,10-12H2,1-2H3,(H,22,23,24);3-14,18H,2H2,1H3,(H,22,23,24);3-7,11,14,19H,2,8-10H2,1H3,(H,20,21,22);3-5,7-8,11,14H,2,6,9-10H2,1H3,(H,19,20,21)/t20-;16-;18-;2*14-/m11111/s1
InChIKeyKALYQKQVIBNOCS-PVZAPPIPSA-N
MW1813.49 g/mol
LogP23.28
Rot. Bonds25

About ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 159077862) has the molecular formula C102H113N19O3S5 and a molecular weight of 1813.49 g/mol. Its IUPAC name is ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Nameethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID159077862
Molecular FormulaC102H113N19O3S5
Molecular Weight1813.49 g/mol
Exact Mass1811.79
IUPAC Nameethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCOC(=O)N1CCc2c(sc3ncnc(N[C@H](CC)c4ccccc4)c23)C1.CC[C@@H](Nc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCC3)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCN(CCN1CCOCC1)C3)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCNC3)c1ccccc1
InChIInChI=1S/C24H31N5OS.C21H24N4O2S.C21H19N3S.C18H20N4S.C18H19N3S/c1-2-20(18-6-4-3-5-7-18)27-23-22-19-8-9-29(11-10-28-12-14-30-15-13-28)16-21(19)31-24(22)26-17-25-23;1-3-16(14-8-6-5-7-9-14)24-19-18-15-10-11-25(21(26)27-4-2)12-17(15)28-20(18)23-13-22-19;1-2-18(15-9-5-3-6-10-15)24-20-17-13-19(16-11-7-4-8-12-16)25-21(17)23-14-22-20;1-2-14(12-6-4-3-5-7-12)22-17-16-13-8-9-19-10-15(13)23-18(16)21-11-20-17;1-2-14(12-7-4-3-5-8-12)21-17-16-13-9-6-10-15(13)22-18(16)20-11-19-17/h3-7,17,20H,2,8-16H2,1H3,(H,25,26,27);5-9,13,16H,3-4,10-12H2,1-2H3,(H,22,23,24);3-14,18H,2H2,1H3,(H,22,23,24);3-7,11,14,19H,2,8-10H2,1H3,(H,20,21,22);3-5,7-8,11,14H,2,6,9-10H2,1H3,(H,19,20,21)/t20-;16-;18-;2*14-/m11111/s1
InChIKeyKALYQKQVIBNOCS-PVZAPPIPSA-N
XLogP23.28
TPSA246.33 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001813.49
LogP ≤ 523.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Related Compounds

2-(4-ethylphenyl)-1-[(1S,4S)-5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone;bis(2-(3-ethylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);3-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]pyrrolidin-2-one;2-(4-pentan-2-ylphenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 157100140
N-[(3S,4S)-1-benzyl-3-(2-cyclopentylethyl)piperidin-4-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine;(3S,4S)-1-benzyl-3-N-[(1-methoxypyrrolidin-2-yl)methyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-1-benzyl-3-N-(2-phenylethyl)-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine;(3S,4S)-3-N,1-dibenzyl-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-3,4-diamine
CID 160194307
N,N-dimethyl-1-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-4-amine;1-methyl-N-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-4-amine;N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 89582594
tert-butyl N-[1-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;tert-butyl N-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 89583016
2-tert-butyl-2-[2-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methylamino]ethyl]pyrrolidine-1-carboxylic acid;(3R)-N,N-dimethyl-1-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-3-amine
CID 117739153
5-[2-[[1-(5-Phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methoxy]ethyl]-2-oxa-5-azabicyclo[2.2.1]heptane;4-[2-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methoxy]ethyl]piperazin-2-one
CID 117739750
N-(1-benzylpiperidin-4-yl)-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;4-N-(6,6-dimethyl-7,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-N-methylcyclohexane-1,4-diamine;4-N-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-(7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 157099849
(E)-N-ethyl-4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enamide;ethyl (E)-4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoate;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one;(E)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-morpholin-4-ylbut-2-en-1-one;(E)-4-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enoic acid
CID 157155443
1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-yn-1-one;methyl (2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate;methyl (2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetate;(2S)-2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetic acid;(2S)-2-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)acetic acid
CID 157258197
(E)-4-[bis(2-hydroxyethyl)amino]-1-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(cyclopropylamino)-1-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-[2-hydroxyethyl(methyl)amino]-1-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;[(E)-4-oxo-4-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-enyl] acetate;(E)-1-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(piperidin-1-ylamino)but-2-en-1-one
CID 157356542
N-[4-(azetidin-1-yl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-methyl-4-N-(pyridin-3-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyridin-4-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-N-propan-2-yl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
CID 157372595
N-butan-2-yl-5,6-diphenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-(1-methylimidazol-4-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine;N-(2-methoxyethyl)-N-methyl-2-(1-methylimidazol-2-yl)-5,6-diphenylthieno[2,3-d]pyrimidin-4-amine;2-(1-methylimidazol-2-yl)-5,6-diphenyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-amine
CID 157403909

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 159077862) is ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CCOC(=O)N1CCc2c(sc3ncnc(N[C@H](CC)c4ccccc4)c23)C1.CC[C@@H](Nc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCC3)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCN(CCN1CCOCC1)C3)c1ccccc1.CC[C@@H](Nc1ncnc2sc3c(c12)CCNC3)c1ccccc1.
What is the InChIKey of ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is KALYQKQVIBNOCS-PVZAPPIPSA-N. The full InChI is InChI=1S/C24H31N5OS.C21H24N4O2S.C21H19N3S.C18H20N4S.C18H19N3S/c1-2-20(18-6-4-3-5-7-18)27-23-22-19-8-9-29(11-10-28-12-14-30-15-13-28)16-21(19)31-24(22)26-17-25-23;1-3-16(14-8-6-5-7-9-14)24-19-18-15-10-11-25(21(26)27-4-2)12-17(15)28-20(18)23-13-22-19;1-2-18(15-9-5-3-6-10-15)24-20-17-13-19(16-11-7-4-8-12-16)25-21(17)23-14-22-20;1-2-14(12-6-4-3-5-7-12)22-17-16-13-8-9-19-10-15(13)23-18(16)21-11-20-17;1-2-14(12-7-4-3-5-8-12)21-17-16-13-9-6-10-15(13)22-18(16)20-11-19-17/h3-7,17,20H,2,8-16H2,1H3,(H,25,26,27);5-9,13,16H,3-4,10-12H2,1-2H3,(H,22,23,24);3-14,18H,2H2,1H3,(H,22,23,24);3-7,11,14,19H,2,8-10H2,1H3,(H,20,21,22);3-5,7-8,11,14H,2,6,9-10H2,1H3,(H,19,20,21)/t20-;16-;18-;2*14-/m11111/s1.
What are the key properties of ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 1813.49 g/mol, XLogP of 23.28, 25 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate;11-(2-morpholin-4-ylethyl)-N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;6-phenyl-N-[(1R)-1-phenylpropyl]thieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-phenylpropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-[(1R)-1-phenylpropyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 159077862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).