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

C21H18N4O4 — CID 97037175

IUPAC(5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(OC)c([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c1
InChIInChI=1S/C21H18N4O4/c1-27-11-4-6-15(28-2)13(8-11)17-12-5-3-10(26)7-16(12)29-21-18(17)19(23)14(9-22)20(24)25-21/h3-8,17,26H,1-2H3,(H4,23,24,25)/t17-/m0/s1
InChIKeyVCECBJIONXVWGO-KRWDZBQOSA-N
MW390.40 g/mol
LogP3.13
Rot. Bonds3

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

(5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile (PubChem CID 97037175) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is (5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
PubChem CID97037175
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name(5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(OC)c([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c1
InChIInChI=1S/C21H18N4O4/c1-27-11-4-6-15(28-2)13(8-11)17-12-5-3-10(26)7-16(12)29-21-18(17)19(23)14(9-22)20(24)25-21/h3-8,17,26H,1-2H3,(H4,23,24,25)/t17-/m0/s1
InChIKeyVCECBJIONXVWGO-KRWDZBQOSA-N
XLogP3.13
TPSA136.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of (5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile (CID 97037175) is (5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for (5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for (5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile is COc1ccc(OC)c([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c1.
What is the InChIKey of (5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
The InChIKey is VCECBJIONXVWGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-27-11-4-6-15(28-2)13(8-11)17-12-5-3-10(26)7-16(12)29-21-18(17)19(23)14(9-22)20(24)25-21/h3-8,17,26H,1-2H3,(H4,23,24,25)/t17-/m0/s1.
What are the key properties of (5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile?
(5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile has a molecular weight of 390.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,4-diamino-5-(2,5-dimethoxyphenyl)-8-hydroxy-5H-chromeno[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 97037175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).