4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine

C22H21FN6O — CID 155235190

IUPAC4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnc(N)cc23)n(C)n1
InChIInChI=1S/C22H21FN6O/c1-12-7-19(29(2)28-12)16-10-27-22(17-11-25-21(24)8-14(16)17)26-9-15-13-5-6-30-20(13)4-3-18(15)23/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H2,24,25)(H,26,27)
InChIKeyAEUBSYUZHIQZFX-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.61
Rot. Bonds4

About 4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine

4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine (PubChem CID 155235190) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine
PubChem CID155235190
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine
SMILESCc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnc(N)cc23)n(C)n1
InChIInChI=1S/C22H21FN6O/c1-12-7-19(29(2)28-12)16-10-27-22(17-11-25-21(24)8-14(16)17)26-9-15-13-5-6-30-20(13)4-3-18(15)23/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H2,24,25)(H,26,27)
InChIKeyAEUBSYUZHIQZFX-UHFFFAOYSA-N
XLogP3.61
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine (CID 155235190) is 4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine is Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnc(N)cc23)n(C)n1.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine?
The InChIKey is AEUBSYUZHIQZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-12-7-19(29(2)28-12)16-10-27-22(17-11-25-21(24)8-14(16)17)26-9-15-13-5-6-30-20(13)4-3-18(15)23/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H2,24,25)(H,26,27).
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine?
4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine has a molecular weight of 404.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazol-3-yl)-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine is sourced from PubChem (CID 155235190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).