[6-[6-[1-(1,3-benzoxazol-2-yl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol

C24H23N7O2 — CID 134391201

IUPAC[6-[6-[1-(1,3-benzoxazol-2-yl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(NC(C)c4nc5ccccc5o4)nn3)nc2CO)cn1
InChIInChI=1S/C24H23N7O2/c1-14-10-19(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/h4-11,13,16,32H,12H2,1-3H3,(H,26,30)
InChIKeyPWFHMJDBSMUGJC-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.15
Rot. Bonds6

About [6-[6-[1-(1,3-benzoxazol-2-yl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-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 (PubChem CID 134391201) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 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.

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
PubChem CID134391201
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name[6-[6-[1-(1,3-benzoxazol-2-yl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(C)c(NC(C)c4nc5ccccc5o4)nn3)nc2CO)cn1
InChIInChI=1S/C24H23N7O2/c1-14-10-19(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/h4-11,13,16,32H,12H2,1-3H3,(H,26,30)
InChIKeyPWFHMJDBSMUGJC-UHFFFAOYSA-N
XLogP4.15
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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?
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 (CID 134391201) is [6-[6-[1-(1,3-benzoxazol-2-yl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-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?
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 is Cc1cn(-c2ccc(-c3cc(C)c(NC(C)c4nc5ccccc5o4)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?
The InChIKey is PWFHMJDBSMUGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-14-10-19(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/h4-11,13,16,32H,12H2,1-3H3,(H,26,30).
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-[1-(1,3-benzoxazol-2-yl)ethylamino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol has a molecular weight of 441.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 134391201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).