2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C16H12BrF3N4O4 — CID 22391942

IUPAC2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Br)c2c1Oc1nc(N)c(C#N)c(N)c1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H11BrN4O2.C2HF3O2/c1-20-10-3-2-9(15)6-4-7-11(17)8(5-16)13(18)19-14(7)21-12(6)10;3-2(4,5)1(6)7/h2-3H,4H2,1H3,(H4,17,18,19);(H,6,7)
InChIKeyXASPYWQJNPSFMS-UHFFFAOYSA-N
MW461.19 g/mol
LogP3.22
Rot. Bonds1

About 2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 22391942) has the molecular formula C16H12BrF3N4O4 and a molecular weight of 461.19 g/mol. Its IUPAC name is 2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID22391942
Molecular FormulaC16H12BrF3N4O4
Molecular Weight461.19 g/mol
Exact Mass460.00
IUPAC Name2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Br)c2c1Oc1nc(N)c(C#N)c(N)c1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H11BrN4O2.C2HF3O2/c1-20-10-3-2-9(15)6-4-7-11(17)8(5-16)13(18)19-14(7)21-12(6)10;3-2(4,5)1(6)7/h2-3H,4H2,1H3,(H4,17,18,19);(H,6,7)
InChIKeyXASPYWQJNPSFMS-UHFFFAOYSA-N
XLogP3.22
TPSA144.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.19
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 22391942) is 2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is COc1ccc(Br)c2c1Oc1nc(N)c(C#N)c(N)c1C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is XASPYWQJNPSFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2.C2HF3O2/c1-20-10-3-2-9(15)6-4-7-11(17)8(5-16)13(18)19-14(7)21-12(6)10;3-2(4,5)1(6)7/h2-3H,4H2,1H3,(H4,17,18,19);(H,6,7).
What are the key properties of 2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 461.19 g/mol, XLogP of 3.22, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-bromo-9-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22391942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).