2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol

C50H44FN11O5 — CID 137291780

IUPAC2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol
SMILESNc1nnc(-c2ccc(F)cc2Oc2cccc(COC3CN(c4cc(-c5ccc(OC6CCN(c7cc(-c8ccccc8O)nnc7N)C6)cc5O)nnc4N)C3)c2)cc1-c1ccccc1
InChIInChI=1S/C50H44FN11O5/c51-31-13-15-38(40-22-39(48(52)58-55-40)30-8-2-1-3-9-30)47(20-31)67-32-10-6-7-29(19-32)28-65-35-26-62(27-35)44-24-42(57-60-50(44)54)37-16-14-33(21-46(37)64)66-34-17-18-61(25-34)43-23-41(56-59-49(43)53)36-11-4-5-12-45(36)63/h1-16,19-24,34-35,63-64H,17-18,25-28H2,(H2,52,58)(H2,53,59)(H2,54,60)
InChIKeyXTLQLIVWLKUGIQ-UHFFFAOYSA-N
MW897.97 g/mol
LogP7.88
Rot. Bonds13

About 2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol

2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol (PubChem CID 137291780) has the molecular formula C50H44FN11O5 and a molecular weight of 897.97 g/mol. Its IUPAC name is 2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol.

Molecular Properties

Compound Name2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol
PubChem CID137291780
Molecular FormulaC50H44FN11O5
Molecular Weight897.97 g/mol
Exact Mass897.35
IUPAC Name2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol
SMILESNc1nnc(-c2ccc(F)cc2Oc2cccc(COC3CN(c4cc(-c5ccc(OC6CCN(c7cc(-c8ccccc8O)nnc7N)C6)cc5O)nnc4N)C3)c2)cc1-c1ccccc1
InChIInChI=1S/C50H44FN11O5/c51-31-13-15-38(40-22-39(48(52)58-55-40)30-8-2-1-3-9-30)47(20-31)67-32-10-6-7-29(19-32)28-65-35-26-62(27-35)44-24-42(57-60-50(44)54)37-16-14-33(21-46(37)64)66-34-17-18-61(25-34)43-23-41(56-59-49(43)53)36-11-4-5-12-45(36)63/h1-16,19-24,34-35,63-64H,17-18,25-28H2,(H2,52,58)(H2,53,59)(H2,54,60)
InChIKeyXTLQLIVWLKUGIQ-UHFFFAOYSA-N
XLogP7.88
TPSA230.03 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.97
LogP ≤ 57.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol?
The IUPAC name of 2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol (CID 137291780) is 2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol.
What is the SMILES notation for 2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol?
The canonical SMILES for 2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol is Nc1nnc(-c2ccc(F)cc2Oc2cccc(COC3CN(c4cc(-c5ccc(OC6CCN(c7cc(-c8ccccc8O)nnc7N)C6)cc5O)nnc4N)C3)c2)cc1-c1ccccc1.
What is the InChIKey of 2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol?
The InChIKey is XTLQLIVWLKUGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44FN11O5/c51-31-13-15-38(40-22-39(48(52)58-55-40)30-8-2-1-3-9-30)47(20-31)67-32-10-6-7-29(19-32)28-65-35-26-62(27-35)44-24-42(57-60-50(44)54)37-16-14-33(21-46(37)64)66-34-17-18-61(25-34)43-23-41(56-59-49(43)53)36-11-4-5-12-45(36)63/h1-16,19-24,34-35,63-64H,17-18,25-28H2,(H2,52,58)(H2,53,59)(H2,54,60).
What are the key properties of 2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol?
2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol has a molecular weight of 897.97 g/mol, XLogP of 7.88, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[3-[[3-[2-(6-amino-5-phenylpyridazin-3-yl)-5-fluorophenoxy]phenyl]methoxy]azetidin-1-yl]pyridazin-3-yl]-5-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrrolidin-3-yl]oxyphenol is sourced from PubChem (CID 137291780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).