N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine

C43H48Br2N8O2 — CID 142851807

IUPACN-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc(C)c(CC5=NN(C)C(NC)c6c5c(C)n(-c5cc(Br)c(OCC)c(Br)c5)c6C)c4)c3c2C)cc1
InChIInChI=1S/C43H48Br2N8O2/c1-11-54-33-17-15-31(16-18-33)52-25(5)37-24(4)48-49-42(39(37)27(52)7)47-30-14-13-23(3)29(19-30)20-36-38-26(6)53(28(8)40(38)43(46-9)51(10)50-36)32-21-34(44)41(55-12-2)35(45)22-32/h13-19,21-22,43,46H,11-12,20H2,1-10H3,(H,47,49)
InChIKeyZINWKEXPLFAUGW-UHFFFAOYSA-N
MW868.72 g/mol
LogP10.24
Rot. Bonds11

About N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine

N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 142851807) has the molecular formula C43H48Br2N8O2 and a molecular weight of 868.72 g/mol. Its IUPAC name is N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound NameN-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
PubChem CID142851807
Molecular FormulaC43H48Br2N8O2
Molecular Weight868.72 g/mol
Exact Mass866.23
IUPAC NameN-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc(C)c(CC5=NN(C)C(NC)c6c5c(C)n(-c5cc(Br)c(OCC)c(Br)c5)c6C)c4)c3c2C)cc1
InChIInChI=1S/C43H48Br2N8O2/c1-11-54-33-17-15-31(16-18-33)52-25(5)37-24(4)48-49-42(39(37)27(52)7)47-30-14-13-23(3)29(19-30)20-36-38-26(6)53(28(8)40(38)43(46-9)51(10)50-36)32-21-34(44)41(55-12-2)35(45)22-32/h13-19,21-22,43,46H,11-12,20H2,1-10H3,(H,47,49)
InChIKeyZINWKEXPLFAUGW-UHFFFAOYSA-N
XLogP10.24
TPSA93.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.72
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The IUPAC name of N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine (CID 142851807) is N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine.
What is the SMILES notation for N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The canonical SMILES for N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine is CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc(C)c(CC5=NN(C)C(NC)c6c5c(C)n(-c5cc(Br)c(OCC)c(Br)c5)c6C)c4)c3c2C)cc1.
What is the InChIKey of N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The InChIKey is ZINWKEXPLFAUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48Br2N8O2/c1-11-54-33-17-15-31(16-18-33)52-25(5)37-24(4)48-49-42(39(37)27(52)7)47-30-14-13-23(3)29(19-30)20-36-38-26(6)53(28(8)40(38)43(46-9)51(10)50-36)32-21-34(44)41(55-12-2)35(45)22-32/h13-19,21-22,43,46H,11-12,20H2,1-10H3,(H,47,49).
What are the key properties of N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 868.72 g/mol, XLogP of 10.24, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(3,5-dibromo-4-ethoxyphenyl)-3,5,7-trimethyl-4-(methylamino)-4H-pyrrolo[3,4-d]pyridazin-1-yl]methyl]-4-methylphenyl]-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 142851807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).