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

C24H22FN5O — CID 155235318

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine
SMILESCNCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)cc1
InChIInChI=1S/C24H22FN5O/c1-26-10-15-2-4-16(5-3-15)18-11-27-24(21-14-30-29-13-19(18)21)28-12-20-17-8-9-31-23(17)7-6-22(20)25/h2-7,11,13-14,26H,8-10,12H2,1H3,(H,27,28)
InChIKeyRJLWUEYCXCBJSN-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.10
Rot. Bonds6

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine (PubChem CID 155235318) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[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-[4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine
PubChem CID155235318
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine
SMILESCNCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)cc1
InChIInChI=1S/C24H22FN5O/c1-26-10-15-2-4-16(5-3-15)18-11-27-24(21-14-30-29-13-19(18)21)28-12-20-17-8-9-31-23(17)7-6-22(20)25/h2-7,11,13-14,26H,8-10,12H2,1H3,(H,27,28)
InChIKeyRJLWUEYCXCBJSN-UHFFFAOYSA-N
XLogP4.10
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.10
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-[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-[4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine (CID 155235318) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[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-[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-[4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine is CNCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)cc1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine?
The InChIKey is RJLWUEYCXCBJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c1-26-10-15-2-4-16(5-3-15)18-11-27-24(21-14-30-29-13-19(18)21)28-12-20-17-8-9-31-23(17)7-6-22(20)25/h2-7,11,13-14,26H,8-10,12H2,1H3,(H,27,28).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine has a molecular weight of 415.47 g/mol, XLogP of 4.10, 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-[4-(methylaminomethyl)phenyl]pyrido[3,4-d]pyridazin-5-amine is sourced from PubChem (CID 155235318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).