2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine

C32H52N6O2 — CID 163401680

IUPAC2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine
SMILESCC.CC.CCCN(CC(C)C)c1cc(-c2ccccc2O)nnc1N.Cc1ccnc(OC2CCNCC2)c1
InChIInChI=1S/C17H24N4O.C11H16N2O.2C2H6/c1-4-9-21(11-12(2)3)15-10-14(19-20-17(15)18)13-7-5-6-8-16(13)22;1-9-2-7-13-11(8-9)14-10-3-5-12-6-4-10;2*1-2/h5-8,10,12,22H,4,9,11H2,1-3H3,(H2,18,20);2,7-8,10,12H,3-6H2,1H3;2*1-2H3
InChIKeyYYHFJCSELDSWBN-UHFFFAOYSA-N
MW552.81 g/mol
LogP6.88
Rot. Bonds8

About 2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine

2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine (PubChem CID 163401680) has the molecular formula C32H52N6O2 and a molecular weight of 552.81 g/mol. Its IUPAC name is 2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine.

Molecular Properties

Compound Name2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine
PubChem CID163401680
Molecular FormulaC32H52N6O2
Molecular Weight552.81 g/mol
Exact Mass552.42
IUPAC Name2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine
SMILESCC.CC.CCCN(CC(C)C)c1cc(-c2ccccc2O)nnc1N.Cc1ccnc(OC2CCNCC2)c1
InChIInChI=1S/C17H24N4O.C11H16N2O.2C2H6/c1-4-9-21(11-12(2)3)15-10-14(19-20-17(15)18)13-7-5-6-8-16(13)22;1-9-2-7-13-11(8-9)14-10-3-5-12-6-4-10;2*1-2/h5-8,10,12,22H,4,9,11H2,1-3H3,(H2,18,20);2,7-8,10,12H,3-6H2,1H3;2*1-2H3
InChIKeyYYHFJCSELDSWBN-UHFFFAOYSA-N
XLogP6.88
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine?
The IUPAC name of 2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine (CID 163401680) is 2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine.
What is the SMILES notation for 2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine?
The canonical SMILES for 2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine is CC.CC.CCCN(CC(C)C)c1cc(-c2ccccc2O)nnc1N.Cc1ccnc(OC2CCNCC2)c1.
What is the InChIKey of 2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine?
The InChIKey is YYHFJCSELDSWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.C11H16N2O.2C2H6/c1-4-9-21(11-12(2)3)15-10-14(19-20-17(15)18)13-7-5-6-8-16(13)22;1-9-2-7-13-11(8-9)14-10-3-5-12-6-4-10;2*1-2/h5-8,10,12,22H,4,9,11H2,1-3H3,(H2,18,20);2,7-8,10,12H,3-6H2,1H3;2*1-2H3.
What are the key properties of 2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine?
2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine has a molecular weight of 552.81 g/mol, XLogP of 6.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[2-methylpropyl(propyl)amino]pyridazin-3-yl]phenol;ethane;4-methyl-2-piperidin-4-yloxypyridine is sourced from PubChem (CID 163401680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).