[6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol

C89H106F3N25O4 — CID 158291874

IUPAC[6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
SMILESCCC(CC)Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C.CC[C@H](Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C)c1ccccc1C#N.Cc1cn(-c2ccc(-c3cc(C)c(NC(C(C)C)C(C)C)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(NC4CCC(C(F)(F)F)CC4)nn3)nc2CO)cn1
InChIInChI=1S/C25H25N7O.C22H25F3N6O.C22H30N6O.C20H26N6O/c1-4-20(19-8-6-5-7-18(19)12-26)29-25-16(2)11-22(30-31-25)21-9-10-24(23(14-33)28-21)32-13-17(3)27-15-32;1-13-9-18(17-7-8-20(19(11-32)28-17)31-10-14(2)26-12-31)29-30-21(13)27-16-5-3-15(4-6-16)22(23,24)25;1-13(2)21(14(3)4)25-22-15(5)9-18(26-27-22)17-7-8-20(19(11-29)24-17)28-10-16(6)23-12-28;1-5-15(6-2)22-20-13(3)9-17(24-25-20)16-7-8-19(18(11-27)23-16)26-10-14(4)21-12-26/h5-11,13,15,20,33H,4,14H2,1-3H3,(H,29,31);7-10,12,15-16,32H,3-6,11H2,1-2H3,(H,27,30);7-10,12-14,21,29H,11H2,1-6H3,(H,25,27);7-10,12,15,27H,5-6,11H2,1-4H3,(H,22,25)/t20-;;;/m0.../s1
InChIKeyGLLKUXAQBUVORA-MLQCRBJCSA-N
MW1646.99 g/mol
LogP15.99
Rot. Bonds26

About [6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol

[6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol (PubChem CID 158291874) has the molecular formula C89H106F3N25O4 and a molecular weight of 1646.99 g/mol. Its IUPAC name is [6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
PubChem CID158291874
Molecular FormulaC89H106F3N25O4
Molecular Weight1646.99 g/mol
Exact Mass1645.88
IUPAC Name[6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol
SMILESCCC(CC)Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C.CC[C@H](Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C)c1ccccc1C#N.Cc1cn(-c2ccc(-c3cc(C)c(NC(C(C)C)C(C)C)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(NC4CCC(C(F)(F)F)CC4)nn3)nc2CO)cn1
InChIInChI=1S/C25H25N7O.C22H25F3N6O.C22H30N6O.C20H26N6O/c1-4-20(19-8-6-5-7-18(19)12-26)29-25-16(2)11-22(30-31-25)21-9-10-24(23(14-33)28-21)32-13-17(3)27-15-32;1-13-9-18(17-7-8-20(19(11-32)28-17)31-10-14(2)26-12-31)29-30-21(13)27-16-5-3-15(4-6-16)22(23,24)25;1-13(2)21(14(3)4)25-22-15(5)9-18(26-27-22)17-7-8-20(19(11-29)24-17)28-10-16(6)23-12-28;1-5-15(6-2)22-20-13(3)9-17(24-25-20)16-7-8-19(18(11-27)23-16)26-10-14(4)21-12-26/h5-11,13,15,20,33H,4,14H2,1-3H3,(H,29,31);7-10,12,15-16,32H,3-6,11H2,1-2H3,(H,27,30);7-10,12-14,21,29H,11H2,1-6H3,(H,25,27);7-10,12,15,27H,5-6,11H2,1-4H3,(H,22,25)/t20-;;;/m0.../s1
InChIKeyGLLKUXAQBUVORA-MLQCRBJCSA-N
XLogP15.99
TPSA378.79 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms121
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001646.99
LogP ≤ 515.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Analyze [6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol (CID 158291874) is [6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol is CCC(CC)Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C.CC[C@H](Nc1nnc(-c2ccc(-n3cnc(C)c3)c(CO)n2)cc1C)c1ccccc1C#N.Cc1cn(-c2ccc(-c3cc(C)c(NC(C(C)C)C(C)C)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(NC4CCC(C(F)(F)F)CC4)nn3)nc2CO)cn1.
What is the InChIKey of [6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
The InChIKey is GLLKUXAQBUVORA-MLQCRBJCSA-N. The full InChI is InChI=1S/C25H25N7O.C22H25F3N6O.C22H30N6O.C20H26N6O/c1-4-20(19-8-6-5-7-18(19)12-26)29-25-16(2)11-22(30-31-25)21-9-10-24(23(14-33)28-21)32-13-17(3)27-15-32;1-13-9-18(17-7-8-20(19(11-32)28-17)31-10-14(2)26-12-31)29-30-21(13)27-16-5-3-15(4-6-16)22(23,24)25;1-13(2)21(14(3)4)25-22-15(5)9-18(26-27-22)17-7-8-20(19(11-29)24-17)28-10-16(6)23-12-28;1-5-15(6-2)22-20-13(3)9-17(24-25-20)16-7-8-19(18(11-27)23-16)26-10-14(4)21-12-26/h5-11,13,15,20,33H,4,14H2,1-3H3,(H,29,31);7-10,12,15-16,32H,3-6,11H2,1-2H3,(H,27,30);7-10,12-14,21,29H,11H2,1-6H3,(H,25,27);7-10,12,15,27H,5-6,11H2,1-4H3,(H,22,25)/t20-;;;/m0.../s1.
What are the key properties of [6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol?
[6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol has a molecular weight of 1646.99 g/mol, XLogP of 15.99, 26 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-(2,4-dimethylpentan-3-ylamino)-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;2-[(1S)-1-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]propyl]benzonitrile;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-(pentan-3-ylamino)pyridazin-3-yl]-2-pyridinyl]methanol;[3-(4-methylimidazol-1-yl)-6-[5-methyl-6-[[4-(trifluoromethyl)cyclohexyl]amino]pyridazin-3-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 158291874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).