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

C26H26FN5O — CID 155239851

IUPAC8-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine
SMILESCc1cc(CN(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cnncc12
InChIInChI=1S/C26H26FN5O/c1-16-10-17(15-32(2)3)4-5-18(16)20-11-28-26(23-14-31-30-13-21(20)23)29-12-22-19-8-9-33-25(19)7-6-24(22)27/h4-7,10-11,13-14H,8-9,12,15H2,1-3H3,(H,28,29)
InChIKeyFTDDINWGGREESO-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.75
Rot. Bonds6

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

8-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine (PubChem CID 155239851) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 8-[4-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine
PubChem CID155239851
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name8-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine
SMILESCc1cc(CN(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cnncc12
InChIInChI=1S/C26H26FN5O/c1-16-10-17(15-32(2)3)4-5-18(16)20-11-28-26(23-14-31-30-13-21(20)23)29-12-22-19-8-9-33-25(19)7-6-24(22)27/h4-7,10-11,13-14H,8-9,12,15H2,1-3H3,(H,28,29)
InChIKeyFTDDINWGGREESO-UHFFFAOYSA-N
XLogP4.75
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Mak-683
CID 121412508
3-(6-ethoxynaphthalen-2-yl)-1-((1-methylpiperidin-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 56963908
3-(6-Ethoxynaphthalen-2-Yl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 53346432
3-(6-Allyloxy-2-naphthyl)-1-(4-piperidylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53344793
US9580437, Example 11
CID 121432925
5-Fluoro-4-[[[8-(2-methyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]methyl]-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 156022749
3-(6-Isopropoxy-2-naphthyl)-1-(4-piperidylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53344791
3-(6-Butoxy-2-naphthyl)-1-(4-piperidylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53344794
3-(6-Isobutoxy-2-naphthyl)-1-(4-piperidylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53344914
1-(4-Piperidylmethyl)-3-(6-propoxy-2-naphthyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53346433
3-(6-Ethoxy-2-naphthyl)-1-[2-(1-propyl-4-piperidyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 70682525
3-(6-Ethoxy-2-naphthyl)-1-[2-(4-piperidyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 70686760

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine (CID 155239851) is 8-[4-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine is Cc1cc(CN(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cnncc12.
What is the InChIKey of 8-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine?
The InChIKey is FTDDINWGGREESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-16-10-17(15-32(2)3)4-5-18(16)20-11-28-26(23-14-31-30-13-21(20)23)29-12-22-19-8-9-33-25(19)7-6-24(22)27/h4-7,10-11,13-14H,8-9,12,15H2,1-3H3,(H,28,29).
What are the key properties of 8-[4-[(dimethylamino)methyl]-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine?
8-[4-[(dimethylamino)methyl]-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 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(dimethylamino)methyl]-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 155239851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).