(5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile

C20H15FN4O2S — CID 139178222

About (5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile

(5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile (PubChem CID 139178222) has the molecular formula C20H15FN4O2S and a molecular weight of 394.43 g/mol. Its IUPAC name is (5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 139178222
• Molecular Formula: C20H15FN4O2S
• Molecular Weight: 394.43 g/mol
• Exact Mass: 394.09
• IUPAC Name: (5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
• SMILES: COc1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@@H]2Sc1ccc(F)cc1
• InChI: InChI=1S/C20H15FN4O2S/c1-26-11-4-7-13-15(8-11)27-20-16(17(23)14(9-22)19(24)25-20)18(13)28-12-5-2-10(21)3-6-12/h2-8,18H,1H3,(H4,23,24,25)/t18-/m1/s1
• InChIKey: YQCYWFYDPPBQCL-GOSISDBHSA-N
• XLogP: 4.25
• TPSA: 107.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.43
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?

The IUPAC name of (5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile (CID 139178222) is (5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for (5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?

The canonical SMILES for (5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile is COc1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@@H]2Sc1ccc(F)cc1.

What is the InChIKey of (5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?

The InChIKey is YQCYWFYDPPBQCL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H15FN4O2S/c1-26-11-4-7-13-15(8-11)27-20-16(17(23)14(9-22)19(24)25-20)18(13)28-12-5-2-10(21)3-6-12/h2-8,18H,1H3,(H4,23,24,25)/t18-/m1/s1.

What are the key properties of (5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?

(5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-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 (5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 139178222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).