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

C19H13FN4O2S — CID 155807119

IUPAC2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1N)C(Sc1ccc(F)cc1)c1ccc(O)cc1O2
InChIInChI=1S/C19H13FN4O2S/c20-9-1-4-11(5-2-9)27-17-12-6-3-10(25)7-14(12)26-19-15(17)16(22)13(8-21)18(23)24-19/h1-7,17,25H,(H4,22,23,24)
InChIKeyKTKICQCIZWSMJP-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.95
Rot. Bonds2

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

2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile (PubChem CID 155807119) has the molecular formula C19H13FN4O2S and a molecular weight of 380.40 g/mol. Its IUPAC name is 2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
PubChem CID155807119
Molecular FormulaC19H13FN4O2S
Molecular Weight380.40 g/mol
Exact Mass380.07
IUPAC Name2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1N)C(Sc1ccc(F)cc1)c1ccc(O)cc1O2
InChIInChI=1S/C19H13FN4O2S/c20-9-1-4-11(5-2-9)27-17-12-6-3-10(25)7-14(12)26-19-15(17)16(22)13(8-21)18(23)24-19/h1-7,17,25H,(H4,22,23,24)
InChIKeyKTKICQCIZWSMJP-UHFFFAOYSA-N
XLogP3.95
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-8-(diethylamino)-5-(4-fluorophenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 137646403
2,4-diamino-8-hydroxy-5-phenylsulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 15953608
2,4-diamino-7,8-dimethoxy-5-(4-methoxyphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 155805750
2,4-diamino-5-(4-hydroxyphenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 155807902
2,4-diamino-8-methyl-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 155809178
2,4-diamino-7,8-dimethoxy-5-(4-methylsulfanylphenyl)sulfanyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 155810793
2,4-diamino-5-(4-fluorophenyl)sulfanyl-7-nitro-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 15953607
(5R)-2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-methoxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 139178222
2,4-diamino-8-hydroxy-5-propyl-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 91973282
2,4-Diamino-8-hydroxy-5-pentyl-5h-chromeno-[2,3-b]pyridine-3-carbonitrile
CID 129757509
2-(2,4-diamino-3-cyano-8-methoxy-5H-chromeno[2,3-b]pyridin-5-yl)propanedinitrile
CID 10314674
(5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
CID 97037175

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile (CID 155807119) is 2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile is N#Cc1c(N)nc2c(c1N)C(Sc1ccc(F)cc1)c1ccc(O)cc1O2.
What is the InChIKey of 2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The InChIKey is KTKICQCIZWSMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O2S/c20-9-1-4-11(5-2-9)27-17-12-6-3-10(25)7-14(12)26-19-15(17)16(22)13(8-21)18(23)24-19/h1-7,17,25H,(H4,22,23,24).
What are the key properties of 2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile has a molecular weight of 380.40 g/mol, XLogP of 3.95, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(4-fluorophenyl)sulfanyl-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 155807119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).