3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone

C162H167F3N42O13S — CID 159299995

IUPAC3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone
SMILESC=Cc1cccc([C@H]2CCc3nc4ccc(-c5cnc(N6CCN(C(C)=O)[C@H](C)C6)nc5)nc4n32)c1.CC(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3cccc(C=O)c3)CC5)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3cccc(CO)c3)CC5)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3cccc(O)c3)CC5)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3cccc(OS(=O)(=O)C(F)(F)F)c3)CC5)cn2)C[C@H]1C.COc1cccc([C@H]2CCc3nc4ccc(-c5cnc(N6CCN(C(C)=O)[C@H](C)C6)nc5)nc4n32)c1
InChIInChI=1S/C28H29N7O.C27H26F3N7O4S.2C27H29N7O2.C27H27N7O2.C26H27N7O2/c1-4-20-6-5-7-21(14-20)25-10-11-26-31-24-9-8-23(32-27(24)35(25)26)22-15-29-28(30-16-22)33-12-13-34(19(3)36)18(2)17-33;1-16-15-35(10-11-36(16)17(2)38)26-31-13-19(14-32-26)21-6-7-22-25(34-21)37-23(8-9-24(37)33-22)18-4-3-5-20(12-18)41-42(39,40)27(28,29)30;1-17-16-32(11-12-33(17)18(2)35)27-28-14-20(15-29-27)22-7-8-23-26(31-22)34-24(9-10-25(34)30-23)19-5-4-6-21(13-19)36-3;2*1-17-15-32(10-11-33(17)18(2)36)27-28-13-21(14-29-27)22-6-7-23-26(31-22)34-24(8-9-25(34)30-23)20-5-3-4-19(12-20)16-35;1-16-15-31(10-11-32(16)17(2)34)26-27-13-19(14-28-26)21-6-7-22-25(30-21)33-23(8-9-24(33)29-22)18-4-3-5-20(35)12-18/h4-9,14-16,18,25H,1,10-13,17H2,2-3H3;3-7,12-14,16,23H,8-11,15H2,1-2H3;4-8,13-15,17,24H,9-12,16H2,1-3H3;3-7,12-14,17,24,35H,8-11,15-16H2,1-2H3;3-7,12-14,16-17,24H,8-11,15H2,1-2H3;3-7,12-14,16,23,35H,8-11,15H2,1-2H3/t18-,25-;16-,23-;3*17-,24-;16-,23-/m111111/s1
InChIKeyLBFDEAXSOSSVHT-QVBKSLQTSA-N
MW2999.46 g/mol
LogP20.78
Rot. Bonds24

About 3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone

3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 159299995) has the molecular formula C162H167F3N42O13S and a molecular weight of 2999.46 g/mol. Its IUPAC name is 3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone
PubChem CID159299995
Molecular FormulaC162H167F3N42O13S
Molecular Weight2999.46 g/mol
Exact Mass2997.34
IUPAC Name3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone
SMILESC=Cc1cccc([C@H]2CCc3nc4ccc(-c5cnc(N6CCN(C(C)=O)[C@H](C)C6)nc5)nc4n32)c1.CC(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3cccc(C=O)c3)CC5)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3cccc(CO)c3)CC5)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3cccc(O)c3)CC5)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3cccc(OS(=O)(=O)C(F)(F)F)c3)CC5)cn2)C[C@H]1C.COc1cccc([C@H]2CCc3nc4ccc(-c5cnc(N6CCN(C(C)=O)[C@H](C)C6)nc5)nc4n32)c1
InChIInChI=1S/C28H29N7O.C27H26F3N7O4S.2C27H29N7O2.C27H27N7O2.C26H27N7O2/c1-4-20-6-5-7-21(14-20)25-10-11-26-31-24-9-8-23(32-27(24)35(25)26)22-15-29-28(30-16-22)33-12-13-34(19(3)36)18(2)17-33;1-16-15-35(10-11-36(16)17(2)38)26-31-13-19(14-32-26)21-6-7-22-25(34-21)37-23(8-9-24(37)33-22)18-4-3-5-20(12-18)41-42(39,40)27(28,29)30;1-17-16-32(11-12-33(17)18(2)35)27-28-14-20(15-29-27)22-7-8-23-26(31-22)34-24(9-10-25(34)30-23)19-5-4-6-21(13-19)36-3;2*1-17-15-32(10-11-33(17)18(2)36)27-28-13-21(14-29-27)22-6-7-23-26(31-22)34-24(8-9-25(34)30-23)20-5-3-4-19(12-20)16-35;1-16-15-31(10-11-32(16)17(2)34)26-27-13-19(14-28-26)21-6-7-22-25(30-21)33-23(8-9-24(33)29-22)18-4-3-5-20(35)12-18/h4-9,14-16,18,25H,1,10-13,17H2,2-3H3;3-7,12-14,16,23H,8-11,15H2,1-2H3;4-8,13-15,17,24H,9-12,16H2,1-3H3;3-7,12-14,17,24,35H,8-11,15-16H2,1-2H3;3-7,12-14,16-17,24H,8-11,15H2,1-2H3;3-7,12-14,16,23,35H,8-11,15H2,1-2H3/t18-,25-;16-,23-;3*17-,24-;16-,23-/m111111/s1
InChIKeyLBFDEAXSOSSVHT-QVBKSLQTSA-N
XLogP20.78
TPSA590.37 Ų
H-Bond Donors2
H-Bond Acceptors49
Rotatable Bonds24
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002999.46
LogP ≤ 520.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone (CID 159299995) is 3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone is C=Cc1cccc([C@H]2CCc3nc4ccc(-c5cnc(N6CCN(C(C)=O)[C@H](C)C6)nc5)nc4n32)c1.CC(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3cccc(C=O)c3)CC5)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3cccc(CO)c3)CC5)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3cccc(O)c3)CC5)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3cccc(OS(=O)(=O)C(F)(F)F)c3)CC5)cn2)C[C@H]1C.COc1cccc([C@H]2CCc3nc4ccc(-c5cnc(N6CCN(C(C)=O)[C@H](C)C6)nc5)nc4n32)c1.
What is the InChIKey of 3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is LBFDEAXSOSSVHT-QVBKSLQTSA-N. The full InChI is InChI=1S/C28H29N7O.C27H26F3N7O4S.2C27H29N7O2.C27H27N7O2.C26H27N7O2/c1-4-20-6-5-7-21(14-20)25-10-11-26-31-24-9-8-23(32-27(24)35(25)26)22-15-29-28(30-16-22)33-12-13-34(19(3)36)18(2)17-33;1-16-15-35(10-11-36(16)17(2)38)26-31-13-19(14-32-26)21-6-7-22-25(34-21)37-23(8-9-24(37)33-22)18-4-3-5-20(12-18)41-42(39,40)27(28,29)30;1-17-16-32(11-12-33(17)18(2)35)27-28-14-20(15-29-27)22-7-8-23-26(31-22)34-24(9-10-25(34)30-23)19-5-4-6-21(13-19)36-3;2*1-17-15-32(10-11-33(17)18(2)36)27-28-13-21(14-29-27)22-6-7-23-26(31-22)34-24(8-9-25(34)30-23)20-5-3-4-19(12-20)16-35;1-16-15-31(10-11-32(16)17(2)34)26-27-13-19(14-28-26)21-6-7-22-25(30-21)33-23(8-9-24(33)29-22)18-4-3-5-20(35)12-18/h4-9,14-16,18,25H,1,10-13,17H2,2-3H3;3-7,12-14,16,23H,8-11,15H2,1-2H3;4-8,13-15,17,24H,9-12,16H2,1-3H3;3-7,12-14,17,24,35H,8-11,15-16H2,1-2H3;3-7,12-14,16-17,24H,8-11,15H2,1-2H3;3-7,12-14,16,23,35H,8-11,15H2,1-2H3/t18-,25-;16-,23-;3*17-,24-;16-,23-/m111111/s1.
What are the key properties of 3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone?
3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 2999.46 g/mol, XLogP of 20.78, 24 rotatable bonds, 2 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]benzaldehyde;[3-[(3R)-11-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-yl]phenyl] trifluoromethanesulfonate;1-[(2R)-4-[5-[(3R)-3-(3-ethenylphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-[3-(hydroxymethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-hydroxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone;1-[(2R)-4-[5-[(3R)-3-(3-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 159299995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).