2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol

C49H53N11O6 — CID 137291756

IUPAC2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol
SMILESCC1CN(c2cc(-c3ccccc3Oc3ccc([C@@H](C)Oc4cc(-c5cccc(CN(C)CCCOc6cc(-c7ccccc7O)nnc6N)c5O)nnc4N)cc3)nnc2N)CC(C)O1
InChIInChI=1S/C49H53N11O6/c1-29-26-60(27-30(2)64-29)41-23-38(53-56-47(41)50)36-13-6-8-16-43(36)66-34-19-17-32(18-20-34)31(3)65-45-25-40(55-58-49(45)52)37-14-9-11-33(46(37)62)28-59(4)21-10-22-63-44-24-39(54-57-48(44)51)35-12-5-7-15-42(35)61/h5-9,11-20,23-25,29-31,61-62H,10,21-22,26-28H2,1-4H3,(H2,50,56)(H2,51,57)(H2,52,58)/t29?,30?,31-/m1/s1
InChIKeyBHLSIBBSWKINLW-QMJLEDSTSA-N
MW892.03 g/mol
LogP7.66
Rot. Bonds16

About 2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol

2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol (PubChem CID 137291756) has the molecular formula C49H53N11O6 and a molecular weight of 892.03 g/mol. Its IUPAC name is 2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol
PubChem CID137291756
Molecular FormulaC49H53N11O6
Molecular Weight892.03 g/mol
Exact Mass891.42
IUPAC Name2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol
SMILESCC1CN(c2cc(-c3ccccc3Oc3ccc([C@@H](C)Oc4cc(-c5cccc(CN(C)CCCOc6cc(-c7ccccc7O)nnc6N)c5O)nnc4N)cc3)nnc2N)CC(C)O1
InChIInChI=1S/C49H53N11O6/c1-29-26-60(27-30(2)64-29)41-23-38(53-56-47(41)50)36-13-6-8-16-43(36)66-34-19-17-32(18-20-34)31(3)65-45-25-40(55-58-49(45)52)37-14-9-11-33(46(37)62)28-59(4)21-10-22-63-44-24-39(54-57-48(44)51)35-12-5-7-15-42(35)61/h5-9,11-20,23-25,29-31,61-62H,10,21-22,26-28H2,1-4H3,(H2,50,56)(H2,51,57)(H2,52,58)/t29?,30?,31-/m1/s1
InChIKeyBHLSIBBSWKINLW-QMJLEDSTSA-N
XLogP7.66
TPSA239.26 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.03
LogP ≤ 57.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol?
The IUPAC name of 2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol (CID 137291756) is 2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol.
What is the SMILES notation for 2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol?
The canonical SMILES for 2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol is CC1CN(c2cc(-c3ccccc3Oc3ccc([C@@H](C)Oc4cc(-c5cccc(CN(C)CCCOc6cc(-c7ccccc7O)nnc6N)c5O)nnc4N)cc3)nnc2N)CC(C)O1.
What is the InChIKey of 2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol?
The InChIKey is BHLSIBBSWKINLW-QMJLEDSTSA-N. The full InChI is InChI=1S/C49H53N11O6/c1-29-26-60(27-30(2)64-29)41-23-38(53-56-47(41)50)36-13-6-8-16-43(36)66-34-19-17-32(18-20-34)31(3)65-45-25-40(55-58-49(45)52)37-14-9-11-33(46(37)62)28-59(4)21-10-22-63-44-24-39(54-57-48(44)51)35-12-5-7-15-42(35)61/h5-9,11-20,23-25,29-31,61-62H,10,21-22,26-28H2,1-4H3,(H2,50,56)(H2,51,57)(H2,52,58)/t29?,30?,31-/m1/s1.
What are the key properties of 2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol?
2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol has a molecular weight of 892.03 g/mol, XLogP of 7.66, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[(1R)-1-[4-[2-[6-amino-5-(2,6-dimethylmorpholin-4-yl)pyridazin-3-yl]phenoxy]phenyl]ethoxy]pyridazin-3-yl]-6-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxypropyl-methylamino]methyl]phenol is sourced from PubChem (CID 137291756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).