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

C26H25F2N5O — CID 155239848

IUPAC8-[4-[(dimethylamino)methyl]-3-fluoro-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine
SMILESCc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)ccc(CN(C)C)c1F
InChIInChI=1S/C26H25F2N5O/c1-15-17(5-4-16(25(15)28)14-33(2)3)19-10-29-26(22-13-32-31-12-20(19)22)30-11-21-18-8-9-34-24(18)7-6-23(21)27/h4-7,10,12-13H,8-9,11,14H2,1-3H3,(H,29,30)
InChIKeyJOBKABQCATUUBX-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.89
Rot. Bonds6

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

8-[4-[(dimethylamino)methyl]-3-fluoro-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine (PubChem CID 155239848) has the molecular formula C26H25F2N5O and a molecular weight of 461.52 g/mol. Its IUPAC name is 8-[4-[(dimethylamino)methyl]-3-fluoro-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]-3-fluoro-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine
PubChem CID155239848
Molecular FormulaC26H25F2N5O
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name8-[4-[(dimethylamino)methyl]-3-fluoro-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine
SMILESCc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)ccc(CN(C)C)c1F
InChIInChI=1S/C26H25F2N5O/c1-15-17(5-4-16(25(15)28)14-33(2)3)19-10-29-26(22-13-32-31-12-20(19)22)30-11-21-18-8-9-34-24(18)7-6-23(21)27/h4-7,10,12-13H,8-9,11,14H2,1-3H3,(H,29,30)
InChIKeyJOBKABQCATUUBX-UHFFFAOYSA-N
XLogP4.89
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(dimethylamino)methyl]-3-fluoro-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]-3-fluoro-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine (CID 155239848) is 8-[4-[(dimethylamino)methyl]-3-fluoro-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]-3-fluoro-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]-3-fluoro-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine is Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)ccc(CN(C)C)c1F.
What is the InChIKey of 8-[4-[(dimethylamino)methyl]-3-fluoro-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine?
The InChIKey is JOBKABQCATUUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O/c1-15-17(5-4-16(25(15)28)14-33(2)3)19-10-29-26(22-13-32-31-12-20(19)22)30-11-21-18-8-9-34-24(18)7-6-23(21)27/h4-7,10,12-13H,8-9,11,14H2,1-3H3,(H,29,30).
What are the key properties of 8-[4-[(dimethylamino)methyl]-3-fluoro-2-methylphenyl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrido[3,4-d]pyridazin-5-amine?
8-[4-[(dimethylamino)methyl]-3-fluoro-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 461.52 g/mol, XLogP of 4.89, 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]-3-fluoro-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 155239848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).