6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine

C27H33N5O2 — CID 142852061

IUPAC6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine
SMILESCCOc1ccc(-n2c(C)c3c(NCCCCc4ccccc4)nnc(C)c3c2N)c(OC)c1
InChIInChI=1S/C27H33N5O2/c1-5-34-21-14-15-22(23(17-21)33-4)32-19(3)25-24(26(32)28)18(2)30-31-27(25)29-16-10-9-13-20-11-7-6-8-12-20/h6-8,11-12,14-15,17H,5,9-10,13,16,28H2,1-4H3,(H,29,31)
InChIKeyYRTAQDXHJHYFPE-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.46
Rot. Bonds10

About 6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine

6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine (PubChem CID 142852061) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine.

Molecular Properties

Compound Name6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine
PubChem CID142852061
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine
SMILESCCOc1ccc(-n2c(C)c3c(NCCCCc4ccccc4)nnc(C)c3c2N)c(OC)c1
InChIInChI=1S/C27H33N5O2/c1-5-34-21-14-15-22(23(17-21)33-4)32-19(3)25-24(26(32)28)18(2)30-31-27(25)29-16-10-9-13-20-11-7-6-8-12-20/h6-8,11-12,14-15,17H,5,9-10,13,16,28H2,1-4H3,(H,29,31)
InChIKeyYRTAQDXHJHYFPE-UHFFFAOYSA-N
XLogP5.46
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(4-ethoxy-2-methoxyphenyl)-N-[(2-ethoxyphenyl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
CID 58669775
N-(2,3-dihydro-1H-inden-2-ylmethyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
CID 58669970
6-[4-(aminomethoxy)-2-methoxyphenyl]-1,7-dimethyl-4-N-[(4-methylphenyl)methyl]pyrrolo[3,4-d]pyridazine-4,5-diamine
CID 142851772
[3-[[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]amino]phenyl]methanol
CID 58669975
N-(3,5-dimethoxyphenyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
CID 11754092
N-(3-chloro-4-methoxyphenyl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
CID 58669754
N-cyclopentyl-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxy-2-methoxyphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazin-4-amine;6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(2-phenylpropyl)pyrrolo[3,4-d]pyridazin-4-amine;N-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-methyl-1,3-benzothiazol-6-amine
CID 158785917
6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-4-(4-methylphenyl)pyrrolo[3,4-d]pyridazine
CID 58669738
N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
CID 58669912
6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol
CID 142852143
4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 58669760
4-[6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-yl]-2-(phenoxymethyl)morpholine
CID 58669730

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine?
The IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine (CID 142852061) is 6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine.
What is the SMILES notation for 6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine?
The canonical SMILES for 6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine is CCOc1ccc(-n2c(C)c3c(NCCCCc4ccccc4)nnc(C)c3c2N)c(OC)c1.
What is the InChIKey of 6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine?
The InChIKey is YRTAQDXHJHYFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-5-34-21-14-15-22(23(17-21)33-4)32-19(3)25-24(26(32)28)18(2)30-31-27(25)29-16-10-9-13-20-11-7-6-8-12-20/h6-8,11-12,14-15,17H,5,9-10,13,16,28H2,1-4H3,(H,29,31).
What are the key properties of 6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine?
6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine has a molecular weight of 459.59 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-2-methoxyphenyl)-1,5-dimethyl-4-N-(4-phenylbutyl)pyrrolo[3,4-d]pyridazine-4,7-diamine is sourced from PubChem (CID 142852061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).