2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile

C17H12N6O2 — CID 10314674

IUPAC2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile
SMILESCOc1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1C2C(C#N)C#N
InChIInChI=1S/C17H12N6O2/c1-24-9-2-3-10-12(4-9)25-17-14(13(10)8(5-18)6-19)15(21)11(7-20)16(22)23-17/h2-4,8,13H,1H3,(H4,21,22,23)
InChIKeyCWRSCCZHZFPXHQ-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.03
Rot. Bonds2

About 2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile

2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile (PubChem CID 10314674) has the molecular formula C17H12N6O2 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile.

Molecular Properties

Compound Name2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile
PubChem CID10314674
Molecular FormulaC17H12N6O2
Molecular Weight332.32 g/mol
Exact Mass332.10
IUPAC Name2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile
SMILESCOc1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1C2C(C#N)C#N
InChIInChI=1S/C17H12N6O2/c1-24-9-2-3-10-12(4-9)25-17-14(13(10)8(5-18)6-19)15(21)11(7-20)16(22)23-17/h2-4,8,13H,1H3,(H4,21,22,23)
InChIKeyCWRSCCZHZFPXHQ-UHFFFAOYSA-N
XLogP2.03
TPSA154.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile?
The IUPAC name of 2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile (CID 10314674) is 2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile.
What is the SMILES notation for 2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile?
The canonical SMILES for 2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile is COc1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1C2C(C#N)C#N.
What is the InChIKey of 2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile?
The InChIKey is CWRSCCZHZFPXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O2/c1-24-9-2-3-10-12(4-9)25-17-14(13(10)8(5-18)6-19)15(21)11(7-20)16(22)23-17/h2-4,8,13H,1H3,(H4,21,22,23).
What are the key properties of 2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile?
2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile has a molecular weight of 332.32 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile is sourced from PubChem (CID 10314674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).