2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile

C20H15FN4O2S — CID 172640033

IUPAC2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc2c(c1)C(Sc1ccc(F)cc1)c1c(nc(N)c(C#N)c1N)O2
InChIInChI=1S/C20H15FN4O2S/c1-26-11-4-7-15-13(8-11)18(28-12-5-2-10(21)3-6-12)16-17(23)14(9-22)19(24)25-20(16)27-15/h2-8,18H,1H3,(H4,23,24,25)
InChIKeyPOOZBLGZNLPQFH-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.25
Rot. Bonds3

About 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile

2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile (PubChem CID 172640033) has the molecular formula C20H15FN4O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
PubChem CID172640033
Molecular FormulaC20H15FN4O2S
Molecular Weight394.43 g/mol
Exact Mass394.09
IUPAC Name2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc2c(c1)C(Sc1ccc(F)cc1)c1c(nc(N)c(C#N)c1N)O2
InChIInChI=1S/C20H15FN4O2S/c1-26-11-4-7-15-13(8-11)18(28-12-5-2-10(21)3-6-12)16-17(23)14(9-22)19(24)25-20(16)27-15/h2-8,18H,1H3,(H4,23,24,25)
InChIKeyPOOZBLGZNLPQFH-UHFFFAOYSA-N
XLogP4.25
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile (CID 172640033) is 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile is COc1ccc2c(c1)C(Sc1ccc(F)cc1)c1c(nc(N)c(C#N)c1N)O2.
What is the InChIKey of 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The InChIKey is POOZBLGZNLPQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S/c1-26-11-4-7-15-13(8-11)18(28-12-5-2-10(21)3-6-12)16-17(23)14(9-22)19(24)25-20(16)27-15/h2-8,18H,1H3,(H4,23,24,25).
What are the key properties of 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile has a molecular weight of 394.43 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 172640033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).