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

C18H20F3N5O4 — CID 158780830

IUPAC2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid
SMILESC.N#Cc1c(N)nc2c(c1N)Cc1cccc(OCCN)c1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15N5O2.C2HF3O2.CH4/c16-4-5-21-11-3-1-2-8-6-9-12(18)10(7-17)14(19)20-15(9)22-13(8)11;3-2(4,5)1(6)7;/h1-3H,4-6,16H2,(H4,18,19,20);(H,6,7);1H4
InChIKeySDRHBZVWPCNELI-UHFFFAOYSA-N
MW427.38 g/mol
LogP2.42
Rot. Bonds3

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

2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid (PubChem CID 158780830) has the molecular formula C18H20F3N5O4 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid
PubChem CID158780830
Molecular FormulaC18H20F3N5O4
Molecular Weight427.38 g/mol
Exact Mass427.15
IUPAC Name2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid
SMILESC.N#Cc1c(N)nc2c(c1N)Cc1cccc(OCCN)c1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15N5O2.C2HF3O2.CH4/c16-4-5-21-11-3-1-2-8-6-9-12(18)10(7-17)14(19)20-15(9)22-13(8)11;3-2(4,5)1(6)7;/h1-3H,4-6,16H2,(H4,18,19,20);(H,6,7);1H4
InChIKeySDRHBZVWPCNELI-UHFFFAOYSA-N
XLogP2.42
TPSA170.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;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
2,4-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-9-methoxy-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22391933
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-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22391944
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-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22391954
2,4-diamino-7-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 22391959
2,4-diamino-9-hydroxy-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 69702749
(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-9-yl) 2,2,2-trifluoroacetate
CID 69702750

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid (CID 158780830) is 2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid is C.N#Cc1c(N)nc2c(c1N)Cc1cccc(OCCN)c1O2.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid?
The InChIKey is SDRHBZVWPCNELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2.C2HF3O2.CH4/c16-4-5-21-11-3-1-2-8-6-9-12(18)10(7-17)14(19)20-15(9)22-13(8)11;3-2(4,5)1(6)7;/h1-3H,4-6,16H2,(H4,18,19,20);(H,6,7);1H4.
What are the key properties of 2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid?
2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid has a molecular weight of 427.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-9-(2-aminoethoxy)-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158780830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).