4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid

C20H24N4O4S — CID 118608404

IUPAC4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(S(=O)O)cc3)nc2N1C1CCOCC1
InChIInChI=1S/C20H24N4O4S/c1-13-20(25)23(2)17-7-8-18(21-14-3-5-16(6-4-14)29(26)27)22-19(17)24(13)15-9-11-28-12-10-15/h3-8,13,15H,9-12H2,1-2H3,(H,21,22)(H,26,27)/t13-/m1/s1
InChIKeyQTNFMUHRWGWHOK-CYBMUJFWSA-N
MW416.50 g/mol
LogP2.76
Rot. Bonds4

About 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid

4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid (PubChem CID 118608404) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid.

Molecular Properties

Compound Name4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid
PubChem CID118608404
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(S(=O)O)cc3)nc2N1C1CCOCC1
InChIInChI=1S/C20H24N4O4S/c1-13-20(25)23(2)17-7-8-18(21-14-3-5-16(6-4-14)29(26)27)22-19(17)24(13)15-9-11-28-12-10-15/h3-8,13,15H,9-12H2,1-2H3,(H,21,22)(H,26,27)/t13-/m1/s1
InChIKeyQTNFMUHRWGWHOK-CYBMUJFWSA-N
XLogP2.76
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid?
The IUPAC name of 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid (CID 118608404) is 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid.
What is the SMILES notation for 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid?
The canonical SMILES for 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid is C[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(S(=O)O)cc3)nc2N1C1CCOCC1.
What is the InChIKey of 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid?
The InChIKey is QTNFMUHRWGWHOK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-13-20(25)23(2)17-7-8-18(21-14-3-5-16(6-4-14)29(26)27)22-19(17)24(13)15-9-11-28-12-10-15/h3-8,13,15H,9-12H2,1-2H3,(H,21,22)(H,26,27)/t13-/m1/s1.
What are the key properties of 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid?
4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid has a molecular weight of 416.50 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]benzenesulfinic acid is sourced from PubChem (CID 118608404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).