2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol

C52H56N10O6 — CID 137291755

IUPAC2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol
SMILESCC(Cc1ccc(-c2cccc(-c3cc(OC(C)C4CCOCC4)c(N)nn3)c2O)cc1)Oc1cc(-c2ccccc2Oc2ccc(O)c(-c3cc(N4CCCC[C@@H]4C)c(N)nn3)c2)nnc1N
InChIInChI=1S/C52H56N10O6/c1-30-9-6-7-22-62(30)44-27-41(56-59-50(44)53)40-26-36(18-19-45(40)63)68-46-13-5-4-10-38(46)42-28-47(51(54)60-57-42)66-31(2)25-33-14-16-35(17-15-33)37-11-8-12-39(49(37)64)43-29-48(52(55)61-58-43)67-32(3)34-20-23-65-24-21-34/h4-5,8,10-19,26-32,34,63-64H,6-7,9,20-25H2,1-3H3,(H2,53,59)(H2,54,60)(H2,55,61)/t30-,31?,32?/m0/s1
InChIKeyOMYDSZWHUUCLAE-NVVYMUDLSA-N
MW917.08 g/mol
LogP9.26
Rot. Bonds14

About 2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol

2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol (PubChem CID 137291755) has the molecular formula C52H56N10O6 and a molecular weight of 917.08 g/mol. Its IUPAC name is 2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol
PubChem CID137291755
Molecular FormulaC52H56N10O6
Molecular Weight917.08 g/mol
Exact Mass916.44
IUPAC Name2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol
SMILESCC(Cc1ccc(-c2cccc(-c3cc(OC(C)C4CCOCC4)c(N)nn3)c2O)cc1)Oc1cc(-c2ccccc2Oc2ccc(O)c(-c3cc(N4CCCC[C@@H]4C)c(N)nn3)c2)nnc1N
InChIInChI=1S/C52H56N10O6/c1-30-9-6-7-22-62(30)44-27-41(56-59-50(44)53)40-26-36(18-19-45(40)63)68-46-13-5-4-10-38(46)42-28-47(51(54)60-57-42)66-31(2)25-33-14-16-35(17-15-33)37-11-8-12-39(49(37)64)43-29-48(52(55)61-58-43)67-32(3)34-20-23-65-24-21-34/h4-5,8,10-19,26-32,34,63-64H,6-7,9,20-25H2,1-3H3,(H2,53,59)(H2,54,60)(H2,55,61)/t30-,31?,32?/m0/s1
InChIKeyOMYDSZWHUUCLAE-NVVYMUDLSA-N
XLogP9.26
TPSA236.02 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.08
LogP ≤ 59.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol?
The IUPAC name of 2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol (CID 137291755) is 2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol is CC(Cc1ccc(-c2cccc(-c3cc(OC(C)C4CCOCC4)c(N)nn3)c2O)cc1)Oc1cc(-c2ccccc2Oc2ccc(O)c(-c3cc(N4CCCC[C@@H]4C)c(N)nn3)c2)nnc1N.
What is the InChIKey of 2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol?
The InChIKey is OMYDSZWHUUCLAE-NVVYMUDLSA-N. The full InChI is InChI=1S/C52H56N10O6/c1-30-9-6-7-22-62(30)44-27-41(56-59-50(44)53)40-26-36(18-19-45(40)63)68-46-13-5-4-10-38(46)42-28-47(51(54)60-57-42)66-31(2)25-33-14-16-35(17-15-33)37-11-8-12-39(49(37)64)43-29-48(52(55)61-58-43)67-32(3)34-20-23-65-24-21-34/h4-5,8,10-19,26-32,34,63-64H,6-7,9,20-25H2,1-3H3,(H2,53,59)(H2,54,60)(H2,55,61)/t30-,31?,32?/m0/s1.
What are the key properties of 2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol?
2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol has a molecular weight of 917.08 g/mol, XLogP of 9.26, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-amino-6-[2-[3-[6-amino-5-[(2S)-2-methylpiperidin-1-yl]pyridazin-3-yl]-4-hydroxyphenoxy]phenyl]pyridazin-4-yl]oxypropyl]phenyl]-6-[6-amino-5-[1-(oxan-4-yl)ethoxy]pyridazin-3-yl]phenol is sourced from PubChem (CID 137291755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).