2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid

C17H17F3N4O3 — CID 158120660

IUPAC2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid
SMILESC.Cc1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12N4O.C2HF3O2.CH4/c1-7-2-3-8-5-9-12(16)10(6-15)13(17)18-14(9)19-11(8)4-7;3-2(4,5)1(6)7;/h2-4H,5H2,1H3,(H4,16,17,18);(H,6,7);1H4
InChIKeySDQSUEYSZBJEKI-UHFFFAOYSA-N
MW382.34 g/mol
LogP3.39
Rot. Bonds

About 2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid

2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid (PubChem CID 158120660) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid
PubChem CID158120660
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid
SMILESC.Cc1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H12N4O.C2HF3O2.CH4/c1-7-2-3-8-5-9-12(16)10(6-15)13(17)18-14(9)19-11(8)4-7;3-2(4,5)1(6)7;/h2-4H,5H2,1H3,(H4,16,17,18);(H,6,7);1H4
InChIKeySDQSUEYSZBJEKI-UHFFFAOYSA-N
XLogP3.39
TPSA135.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid (CID 158120660) is 2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid is C.Cc1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid?
The InChIKey is SDQSUEYSZBJEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O.C2HF3O2.CH4/c1-7-2-3-8-5-9-12(16)10(6-15)13(17)18-14(9)19-11(8)4-7;3-2(4,5)1(6)7;/h2-4H,5H2,1H3,(H4,16,17,18);(H,6,7);1H4.
What are the key properties of 2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid?
2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid has a molecular weight of 382.34 g/mol, XLogP of 3.39, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-8-methyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158120660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).