2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile

C16H9BrN6O — CID 3805201

IUPAC2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile
SMILESN#Cc1c(N)nc2c(c1N)C(C(C#N)C#N)c1cc(Br)ccc1O2
InChIInChI=1S/C16H9BrN6O/c17-8-1-2-11-9(3-8)12(7(4-18)5-19)13-14(21)10(6-20)15(22)23-16(13)24-11/h1-3,7,12H,(H4,21,22,23)
InChIKeyXBAMXTUCZDDBAM-UHFFFAOYSA-N
MW381.19 g/mol
LogP2.78
Rot. Bonds1

About 2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile

2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile (PubChem CID 3805201) has the molecular formula C16H9BrN6O and a molecular weight of 381.19 g/mol. Its IUPAC name is 2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile.

Molecular Properties

Compound Name2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile
PubChem CID3805201
Molecular FormulaC16H9BrN6O
Molecular Weight381.19 g/mol
Exact Mass380.00
IUPAC Name2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile
SMILESN#Cc1c(N)nc2c(c1N)C(C(C#N)C#N)c1cc(Br)ccc1O2
InChIInChI=1S/C16H9BrN6O/c17-8-1-2-11-9(3-8)12(7(4-18)5-19)13-14(21)10(6-20)15(22)23-16(13)24-11/h1-3,7,12H,(H4,21,22,23)
InChIKeyXBAMXTUCZDDBAM-UHFFFAOYSA-N
XLogP2.78
TPSA145.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile?
The IUPAC name of 2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile (CID 3805201) is 2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile.
What is the SMILES notation for 2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile?
The canonical SMILES for 2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile is N#Cc1c(N)nc2c(c1N)C(C(C#N)C#N)c1cc(Br)ccc1O2.
What is the InChIKey of 2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile?
The InChIKey is XBAMXTUCZDDBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN6O/c17-8-1-2-11-9(3-8)12(7(4-18)5-19)13-14(21)10(6-20)15(22)23-16(13)24-11/h1-3,7,12H,(H4,21,22,23).
What are the key properties of 2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile?
2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile has a molecular weight of 381.19 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diamino-7-bromo-3-cyano-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile is sourced from PubChem (CID 3805201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).