4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate

C30H25N6O6S- — CID 57076495

IUPAC4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate
SMILESCc1cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3c2NC(=O)C(Cc2ccc(S(=O)[O-])cc2)N3)ccc1C#N
InChIInChI=1S/C30H26N6O6S/c1-17-13-22(10-9-20(17)16-31)41-28-25-26(32-24(27(37)33-25)14-18-7-11-23(12-8-18)43(39)40)34-30(35-28)42-21-6-4-5-19(15-21)29(38)36(2)3/h4-13,15,24H,14H2,1-3H3,(H,33,37)(H,39,40)(H,32,34,35)/p-1
InChIKeyWEJJIWUTUGLLQT-UHFFFAOYSA-M
MW597.63 g/mol
LogP4.16
Rot. Bonds8

About 4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate

4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate (PubChem CID 57076495) has the molecular formula C30H25N6O6S- and a molecular weight of 597.63 g/mol. Its IUPAC name is 4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate.

Molecular Properties

Compound Name4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate
PubChem CID57076495
Molecular FormulaC30H25N6O6S-
Molecular Weight597.63 g/mol
Exact Mass597.16
IUPAC Name4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate
SMILESCc1cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3c2NC(=O)C(Cc2ccc(S(=O)[O-])cc2)N3)ccc1C#N
InChIInChI=1S/C30H26N6O6S/c1-17-13-22(10-9-20(17)16-31)41-28-25-26(32-24(27(37)33-25)14-18-7-11-23(12-8-18)43(39)40)34-30(35-28)42-21-6-4-5-19(15-21)29(38)36(2)3/h4-13,15,24H,14H2,1-3H3,(H,33,37)(H,39,40)(H,32,34,35)/p-1
InChIKeyWEJJIWUTUGLLQT-UHFFFAOYSA-M
XLogP4.16
TPSA169.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.63
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate?
The IUPAC name of 4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate (CID 57076495) is 4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate.
What is the SMILES notation for 4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate?
The canonical SMILES for 4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate is Cc1cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)nc3c2NC(=O)C(Cc2ccc(S(=O)[O-])cc2)N3)ccc1C#N.
What is the InChIKey of 4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate?
The InChIKey is WEJJIWUTUGLLQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H26N6O6S/c1-17-13-22(10-9-20(17)16-31)41-28-25-26(32-24(27(37)33-25)14-18-7-11-23(12-8-18)43(39)40)34-30(35-28)42-21-6-4-5-19(15-21)29(38)36(2)3/h4-13,15,24H,14H2,1-3H3,(H,33,37)(H,39,40)(H,32,34,35)/p-1.
What are the key properties of 4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate?
4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate has a molecular weight of 597.63 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyano-3-methylphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-6-oxo-7,8-dihydro-5H-pteridin-7-yl]methyl]benzenesulfinate is sourced from PubChem (CID 57076495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).