[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

C94H103F2N25O5 — CID 161475608

About [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

[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 (PubChem CID 161475608) has the molecular formula C94H103F2N25O5 and a molecular weight of 1701.02 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 161475608
• Molecular Formula: C94H103F2N25O5
• Molecular Weight: 1701.02 g/mol
• Exact Mass: 1699.85
• IUPAC Name: [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
• SMILES: Cc1cc(F)c([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)c(F)c1.Cc1ccc(CCCNc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)cc1.Cc1cn(-c2ccc(-c3cc(C)c(NC(C)c4nc5ccccc5o4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)C(C)(C)C)nn3)nc2CO)cn1
• InChI: InChI=1S/C25H28N6O.C24H24F2N6O.C24H23N7O2.C21H28N6O/c1-17-6-8-20(9-7-17)5-4-12-26-25-18(2)13-22(29-30-25)21-10-11-24(23(15-32)28-21)31-14-19(3)27-16-31;1-13-7-17(25)23(18(26)8-13)16(4)28-24-14(2)9-20(30-31-24)19-5-6-22(21(11-33)29-19)32-10-15(3)27-12-32;1-14-10-19(17-8-9-21(20(12-32)27-17)31-11-15(2)25-13-31)29-30-23(14)26-16(3)24-28-18-6-4-5-7-22(18)33-24;1-13-9-17(25-26-20(13)23-15(3)21(4,5)6)16-7-8-19(18(11-28)24-16)27-10-14(2)22-12-27/h6-11,13-14,16,32H,4-5,12,15H2,1-3H3,(H,26,30);5-10,12,16,33H,11H2,1-4H3,(H,28,31);4-11,13,16,32H,12H2,1-3H3,(H,26,30);7-10,12,15,28H,11H2,1-6H3,(H,23,26)/t;16-;;15-/m.0.0/s1
• InChIKey: WDRBNJSDRDZXHR-ONTULKLCSA-N
• XLogP: 16.61
• TPSA: 381.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1701.02
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is Cc1cc(F)c([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)c(F)c1.Cc1ccc(CCCNc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)cc1.Cc1cn(-c2ccc(-c3cc(C)c(NC(C)c4nc5ccccc5o4)nn3)nc2CO)cn1.Cc1cn(-c2ccc(-c3cc(C)c(N[C@@H](C)C(C)(C)C)nn3)nc2CO)cn1.

What is the InChIKey of [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?

The InChIKey is WDRBNJSDRDZXHR-ONTULKLCSA-N. The full InChI is InChI=1S/C25H28N6O.C24H24F2N6O.C24H23N7O2.C21H28N6O/c1-17-6-8-20(9-7-17)5-4-12-26-25-18(2)13-22(29-30-25)21-10-11-24(23(15-32)28-21)31-14-19(3)27-16-31;1-13-7-17(25)23(18(26)8-13)16(4)28-24-14(2)9-20(30-31-24)19-5-6-22(21(11-33)29-19)32-10-15(3)27-12-32;1-14-10-19(17-8-9-21(20(12-32)27-17)31-11-15(2)25-13-31)29-30-23(14)26-16(3)24-28-18-6-4-5-7-22(18)33-24;1-13-9-17(25-26-20(13)23-15(3)21(4,5)6)16-7-8-19(18(11-28)24-16)27-10-14(2)22-12-27/h6-11,13-14,16,32H,4-5,12,15H2,1-3H3,(H,26,30);5-10,12,16,33H,11H2,1-4H3,(H,28,31);4-11,13,16,32H,12H2,1-3H3,(H,26,30);7-10,12,15,28H,11H2,1-6H3,(H,23,26)/t;16-;;15-/m.0.0/s1.

What are the key properties of [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?

[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 has a molecular weight of 1701.02 g/mol, XLogP of 16.61, 25 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 161475608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).