N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine

C26H29ClN4O2 — CID 58669938

IUPACN-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCCc4ccc(Cl)cc4)c3c2C)c(OC)c1
InChIInChI=1S/C26H29ClN4O2/c1-6-33-21-11-12-22(23(15-21)32-5)31-17(3)24-16(2)29-30-26(25(24)18(31)4)28-14-13-19-7-9-20(27)10-8-19/h7-12,15H,6,13-14H2,1-5H3,(H,28,30)
InChIKeyGTGAIZXCTUTBMC-UHFFFAOYSA-N
MW465.00 g/mol
LogP6.06
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine

N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 58669938) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
PubChem CID58669938
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(NCCc4ccc(Cl)cc4)c3c2C)c(OC)c1
InChIInChI=1S/C26H29ClN4O2/c1-6-33-21-11-12-22(23(15-21)32-5)31-17(3)24-16(2)29-30-26(25(24)18(31)4)28-14-13-19-7-9-20(27)10-8-19/h7-12,15H,6,13-14H2,1-5H3,(H,28,30)
InChIKeyGTGAIZXCTUTBMC-UHFFFAOYSA-N
XLogP6.06
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine (CID 58669938) is N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine is CCOc1ccc(-n2c(C)c3c(C)nnc(NCCc4ccc(Cl)cc4)c3c2C)c(OC)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The InChIKey is GTGAIZXCTUTBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-6-33-21-11-12-22(23(15-21)32-5)31-17(3)24-16(2)29-30-26(25(24)18(31)4)28-14-13-19-7-9-20(27)10-8-19/h7-12,15H,6,13-14H2,1-5H3,(H,28,30).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 465.00 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 58669938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).