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

C22H18FN5O — CID 155239849

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-4-pyridinyl)pyrido[3,4-d]pyridazin-5-amine
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)ccn1
InChIInChI=1S/C22H18FN5O/c1-13-8-14(4-6-24-13)16-9-25-22(19-12-28-27-11-17(16)19)26-10-18-15-5-7-29-21(15)3-2-20(18)23/h2-4,6,8-9,11-12H,5,7,10H2,1H3,(H,25,26)
InChIKeyYHAGESHRXLAOHB-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.08
Rot. Bonds4

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

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-4-pyridinyl)pyrido[3,4-d]pyridazin-5-amine (PubChem CID 155239849) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-4-pyridinyl)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-pyridinyl)pyrido[3,4-d]pyridazin-5-amine
PubChem CID155239849
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-4-pyridinyl)pyrido[3,4-d]pyridazin-5-amine
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)ccn1
InChIInChI=1S/C22H18FN5O/c1-13-8-14(4-6-24-13)16-9-25-22(19-12-28-27-11-17(16)19)26-10-18-15-5-7-29-21(15)3-2-20(18)23/h2-4,6,8-9,11-12H,5,7,10H2,1H3,(H,25,26)
InChIKeyYHAGESHRXLAOHB-UHFFFAOYSA-N
XLogP4.08
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
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-pyridinyl)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-pyridinyl)pyrido[3,4-d]pyridazin-5-amine (CID 155239849) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-4-pyridinyl)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-pyridinyl)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-pyridinyl)pyrido[3,4-d]pyridazin-5-amine is Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnncc23)ccn1.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-4-pyridinyl)pyrido[3,4-d]pyridazin-5-amine?
The InChIKey is YHAGESHRXLAOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O/c1-13-8-14(4-6-24-13)16-9-25-22(19-12-28-27-11-17(16)19)26-10-18-15-5-7-29-21(15)3-2-20(18)23/h2-4,6,8-9,11-12H,5,7,10H2,1H3,(H,25,26).
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-4-pyridinyl)pyrido[3,4-d]pyridazin-5-amine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-4-pyridinyl)pyrido[3,4-d]pyridazin-5-amine has a molecular weight of 387.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 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-pyridinyl)pyrido[3,4-d]pyridazin-5-amine is sourced from PubChem (CID 155239849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).