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

C25H24FN5O — CID 155235423

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine
SMILESCNCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)c(C)c1
InChIInChI=1S/C25H24FN5O/c1-15-9-16(10-27-2)3-4-17(15)19-11-28-25(22-14-31-30-13-20(19)22)29-12-21-18-7-8-32-24(18)6-5-23(21)26/h3-6,9,11,13-14,27H,7-8,10,12H2,1-2H3,(H,28,29)
InChIKeyGLBKZFNKGNLXBT-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.41
Rot. Bonds6

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine (PubChem CID 155235423) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine
PubChem CID155235423
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine
SMILESCNCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)c(C)c1
InChIInChI=1S/C25H24FN5O/c1-15-9-16(10-27-2)3-4-17(15)19-11-28-25(22-14-31-30-13-20(19)22)29-12-21-18-7-8-32-24(18)6-5-23(21)26/h3-6,9,11,13-14,27H,7-8,10,12H2,1-2H3,(H,28,29)
InChIKeyGLBKZFNKGNLXBT-UHFFFAOYSA-N
XLogP4.41
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine (CID 155235423) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine is CNCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)c(C)c1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine?
The InChIKey is GLBKZFNKGNLXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-15-9-16(10-27-2)3-4-17(15)19-11-28-25(22-14-31-30-13-20(19)22)29-12-21-18-7-8-32-24(18)6-5-23(21)26/h3-6,9,11,13-14,27H,7-8,10,12H2,1-2H3,(H,28,29).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine has a molecular weight of 429.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-methyl-4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine is sourced from PubChem (CID 155235423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).