2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C18H14F6N4O6 — CID 22391944

IUPAC2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc2c1Oc1nc(N)c(C#N)c(N)c1C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12N4O2.2C2HF3O2/c1-19-10-4-2-3-7-5-8-11(16)9(6-15)13(17)18-14(8)20-12(7)10;2*3-2(4,5)1(6)7/h2-4H,5H2,1H3,(H4,16,17,18);2*(H,6,7)
InChIKeyZFOZOISNUKHNCJ-UHFFFAOYSA-N
MW496.32 g/mol
LogP3.09
Rot. Bonds1

About 2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 22391944) has the molecular formula C18H14F6N4O6 and a molecular weight of 496.32 g/mol. Its IUPAC name is 2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID22391944
Molecular FormulaC18H14F6N4O6
Molecular Weight496.32 g/mol
Exact Mass496.08
IUPAC Name2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc2c1Oc1nc(N)c(C#N)c(N)c1C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12N4O2.2C2HF3O2/c1-19-10-4-2-3-7-5-8-11(16)9(6-15)13(17)18-14(8)20-12(7)10;2*3-2(4,5)1(6)7/h2-4H,5H2,1H3,(H4,16,17,18);2*(H,6,7)
InChIKeyZFOZOISNUKHNCJ-UHFFFAOYSA-N
XLogP3.09
TPSA181.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.32
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2,4-diamino-7,8-dihydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 9821423
2-(2,4-diamino-3-cyano-7-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile
CID 2807471
2,4-Diamino-5h-chromeno[2,3-b]pyridine-3-carbonitrile
CID 10243273
2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 10468223
2,4-Diamino-7-(trifluoromethoxy)-5h-chromeno[2,3-b]pyridine-3-carbonitrile
CID 10245548
2,4-diamino-7-fluoro-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 10355033
2,4-diamino-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22391933
2,4-diamino-9-fluoro-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 22391934
2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22391942
2,4-diamino-9-fluoro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22391945
2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22391950
2,4-diamino-6,8-dihydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22391951

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 22391944) is 2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is COc1cccc2c1Oc1nc(N)c(C#N)c(N)c1C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZFOZOISNUKHNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2.2C2HF3O2/c1-19-10-4-2-3-7-5-8-11(16)9(6-15)13(17)18-14(8)20-12(7)10;2*3-2(4,5)1(6)7/h2-4H,5H2,1H3,(H4,16,17,18);2*(H,6,7).
What are the key properties of 2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 496.32 g/mol, XLogP of 3.09, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22391944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).