tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol

C100H122N30O5 — CID 157233581

IUPACtris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
SMILESCC[C@H](C)Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C.CC[C@H](C)Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C.CC[C@H](C)Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)C(C)C)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccccc4)nn3)nc2CO)cn1
InChIInChI=1S/C23H24N6O.C20H26N6O.3C19H24N6O/c1-15-11-20(27-28-23(15)25-17(3)18-7-5-4-6-8-18)19-9-10-22(21(13-30)26-19)29-12-16(2)24-14-29;1-12(2)15(5)22-20-13(3)8-17(24-25-20)16-6-7-19(18(10-27)23-16)26-9-14(4)21-11-26;3*1-5-13(3)21-19-12(2)8-16(23-24-19)15-6-7-18(17(10-26)22-15)25-9-14(4)20-11-25/h4-12,14,17,30H,13H2,1-3H3,(H,25,28);6-9,11-12,15,27H,10H2,1-5H3,(H,22,25);3*6-9,11,13,26H,5,10H2,1-4H3,(H,21,24)/t17-;15-;3*13-/m00000/s1
InChIKeyAUJNCHRNQQGEAH-FAZLOYAISA-N
MW1824.28 g/mol
LogP16.43
Rot. Bonds30

About tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol

tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol (PubChem CID 157233581) has the molecular formula C100H122N30O5 and a molecular weight of 1824.28 g/mol. Its IUPAC name is tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Nametris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
PubChem CID157233581
Molecular FormulaC100H122N30O5
Molecular Weight1824.28 g/mol
Exact Mass1823.02
IUPAC Nametris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
SMILESCC[C@H](C)Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C.CC[C@H](C)Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C.CC[C@H](C)Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)C(C)C)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccccc4)nn3)nc2CO)cn1
InChIInChI=1S/C23H24N6O.C20H26N6O.3C19H24N6O/c1-15-11-20(27-28-23(15)25-17(3)18-7-5-4-6-8-18)19-9-10-22(21(13-30)26-19)29-12-16(2)24-14-29;1-12(2)15(5)22-20-13(3)8-17(24-25-20)16-6-7-19(18(10-27)23-16)26-9-14(4)21-11-26;3*1-5-13(3)21-19-12(2)8-16(23-24-19)15-6-7-18(17(10-26)22-15)25-9-14(4)20-11-25/h4-12,14,17,30H,13H2,1-3H3,(H,25,28);6-9,11-12,15,27H,10H2,1-5H3,(H,22,25);3*6-9,11,13,26H,5,10H2,1-4H3,(H,21,24)/t17-;15-;3*13-/m00000/s1
InChIKeyAUJNCHRNQQGEAH-FAZLOYAISA-N
XLogP16.43
TPSA443.75 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001824.28
LogP ≤ 516.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Analyze tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol with MolForge

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Related Compounds

[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2R)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
CID 134391195
[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
CID 134391183
N-[(2R)-butan-2-yl]-6-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-amine
CID 134391564
[6-[5-ethyl-6-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]-5-propan-2-ylpyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[6-[(4-methylphenyl)methylamino]-5-propan-2-ylpyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[6-[[(1S)-1-phenylethyl]amino]-5-propan-2-ylpyridazin-3-yl]-2-pyridinyl]methanol
CID 159338739
[6-[6-[[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
CID 134391314
[6-[6-(cyclopentylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(2S)-3,3-dimethylbutan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(2S)-2-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-2-(4-methylphenyl)ethanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)butyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
CID 159255053
[6-[6-[[(1S)-1-(2,3-difluorophenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(2-fluorophenyl)propyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol;[6-[6-[[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
CID 158441393
6-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methyl-N-[1-(3,4,5-trifluorophenyl)ethyl]pyridazin-3-amine
CID 175029624
4-ethyl-N-[1-(4-fluorophenyl)ethyl]-6-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]pyridazin-3-amine
CID 121305905
[6-[6-[(4,4-difluorocyclohexyl)amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(2-fluorophenyl)butyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(2-fluorophenyl)propyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol;methane;[6-[6-[[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
CID 160982818
N-[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]pyridazin-3-yl]-4-methylbenzamide;methane;[6-[5-methoxy-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[4-methyl-6-[[(1S)-1-(4-methylphenyl)ethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
CID 161090379
[6-[6-[1-(1,3-benzoxazol-2-yl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(2,6-difluoro-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(2S)-3,3-dimethylbutan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[3-(4-methylphenyl)propylamino]pyridazin-3-yl]-2-pyridinyl]methanol
CID 161475608

Frequently Asked Questions

What is the IUPAC name of tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The IUPAC name of tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol (CID 157233581) is tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol.
What is the SMILES notation for tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The canonical SMILES for tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol is CC[C@H](C)Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C.CC[C@H](C)Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C.CC[C@H](C)Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)C(C)C)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)c4ccccc4)nn3)nc2CO)cn1.
What is the InChIKey of tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The InChIKey is AUJNCHRNQQGEAH-FAZLOYAISA-N. The full InChI is InChI=1S/C23H24N6O.C20H26N6O.3C19H24N6O/c1-15-11-20(27-28-23(15)25-17(3)18-7-5-4-6-8-18)19-9-10-22(21(13-30)26-19)29-12-16(2)24-14-29;1-12(2)15(5)22-20-13(3)8-17(24-25-20)16-6-7-19(18(10-27)23-16)26-9-14(4)21-11-26;3*1-5-13(3)21-19-12(2)8-16(23-24-19)15-6-7-18(17(10-26)22-15)25-9-14(4)20-11-25/h4-12,14,17,30H,13H2,1-3H3,(H,25,28);6-9,11-12,15,27H,10H2,1-5H3,(H,22,25);3*6-9,11,13,26H,5,10H2,1-4H3,(H,21,24)/t17-;15-;3*13-/m00000/s1.
What are the key properties of tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol has a molecular weight of 1824.28 g/mol, XLogP of 16.43, 30 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for tris([6-[6-[[(2S)-butan-2-yl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol);[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(2S)-3-methylbutan-2-yl]amino]pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[(1S)-1-phenylethyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 157233581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).