8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine

C26H26FN5O — CID 155235129

IUPAC8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine
SMILESCCNCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)c(C)c1
InChIInChI=1S/C26H26FN5O/c1-3-28-11-17-4-5-18(16(2)10-17)20-12-29-26(23-15-32-31-14-21(20)23)30-13-22-19-8-9-33-25(19)7-6-24(22)27/h4-7,10,12,14-15,28H,3,8-9,11,13H2,1-2H3,(H,29,30)
InChIKeyGJHDYBJXJHPEOY-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.80
Rot. Bonds7

About 8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine

8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine (PubChem CID 155235129) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine.

Molecular Properties

Compound Name8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine
PubChem CID155235129
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine
SMILESCCNCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)c(C)c1
InChIInChI=1S/C26H26FN5O/c1-3-28-11-17-4-5-18(16(2)10-17)20-12-29-26(23-15-32-31-14-21(20)23)30-13-22-19-8-9-33-25(19)7-6-24(22)27/h4-7,10,12,14-15,28H,3,8-9,11,13H2,1-2H3,(H,29,30)
InChIKeyGJHDYBJXJHPEOY-UHFFFAOYSA-N
XLogP4.80
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine?
The IUPAC name of 8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine (CID 155235129) is 8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine.
What is the SMILES notation for 8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine?
The canonical SMILES for 8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine is CCNCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)c(C)c1.
What is the InChIKey of 8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine?
The InChIKey is GJHDYBJXJHPEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-3-28-11-17-4-5-18(16(2)10-17)20-12-29-26(23-15-32-31-14-21(20)23)30-13-22-19-8-9-33-25(19)7-6-24(22)27/h4-7,10,12,14-15,28H,3,8-9,11,13H2,1-2H3,(H,29,30).
What are the key properties of 8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine?
8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine has a molecular weight of 443.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(ethylaminomethyl)-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine is sourced from PubChem (CID 155235129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).