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

C22H23FN8O — CID 164606284

IUPAC4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine
SMILESCNc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnc(N)cc23)n(NC)n1
InChIInChI=1S/C22H23FN8O/c1-25-21-8-18(31(26-2)30-21)15-10-29-22(16-11-27-20(24)7-13(15)16)28-9-14-12-5-6-32-19(12)4-3-17(14)23/h3-4,7-8,10-11,26H,5-6,9H2,1-2H3,(H2,24,27)(H,25,30)(H,28,29)
InChIKeyOKGNDVGAEHQBEE-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.98
Rot. Bonds6

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

4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine (PubChem CID 164606284) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine.

Molecular Properties

Compound Name4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine
PubChem CID164606284
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine
SMILESCNc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnc(N)cc23)n(NC)n1
InChIInChI=1S/C22H23FN8O/c1-25-21-8-18(31(26-2)30-21)15-10-29-22(16-11-27-20(24)7-13(15)16)28-9-14-12-5-6-32-19(12)4-3-17(14)23/h3-4,7-8,10-11,26H,5-6,9H2,1-2H3,(H2,24,27)(H,25,30)(H,28,29)
InChIKeyOKGNDVGAEHQBEE-UHFFFAOYSA-N
XLogP2.98
TPSA114.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine?
The IUPAC name of 4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine (CID 164606284) is 4-[1,3-bis(methylamino)pyrazol-5-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-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine?
The canonical SMILES for 4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine is CNc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cnc(N)cc23)n(NC)n1.
What is the InChIKey of 4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine?
The InChIKey is OKGNDVGAEHQBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O/c1-25-21-8-18(31(26-2)30-21)15-10-29-22(16-11-27-20(24)7-13(15)16)28-9-14-12-5-6-32-19(12)4-3-17(14)23/h3-4,7-8,10-11,26H,5-6,9H2,1-2H3,(H2,24,27)(H,25,30)(H,28,29).
What are the key properties of 4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine?
4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine has a molecular weight of 434.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis(methylamino)pyrazol-5-yl]-1-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2,7-naphthyridine-1,6-diamine is sourced from PubChem (CID 164606284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).