2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline

C30H29N7O5S — CID 174624344

IUPAC2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CNCc3ccccn3)c2)S(=O)O)cc(OC)c1
InChIInChI=1S/C30H29N7O5S/c1-41-24-15-22(16-25(17-24)42-2)34-29-30(36-27-12-4-3-11-26(27)35-29)37(43(39)40)23-10-7-9-20(14-23)33-28(38)19-31-18-21-8-5-6-13-32-21/h3-17,31H,18-19H2,1-2H3,(H,33,38)(H,34,35)(H,39,40)
InChIKeyDPCOSGUTSQGDGN-UHFFFAOYSA-N
MW599.67 g/mol
LogP4.79
Rot. Bonds12

About 2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline

2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline (PubChem CID 174624344) has the molecular formula C30H29N7O5S and a molecular weight of 599.67 g/mol. Its IUPAC name is 2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline.

Molecular Properties

Compound Name2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
PubChem CID174624344
Molecular FormulaC30H29N7O5S
Molecular Weight599.67 g/mol
Exact Mass599.20
IUPAC Name2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CNCc3ccccn3)c2)S(=O)O)cc(OC)c1
InChIInChI=1S/C30H29N7O5S/c1-41-24-15-22(16-25(17-24)42-2)34-29-30(36-27-12-4-3-11-26(27)35-29)37(43(39)40)23-10-7-9-20(14-23)33-28(38)19-31-18-21-8-5-6-13-32-21/h3-17,31H,18-19H2,1-2H3,(H,33,38)(H,34,35)(H,39,40)
InChIKeyDPCOSGUTSQGDGN-UHFFFAOYSA-N
XLogP4.79
TPSA150.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.67
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
CID 174609790
2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375131
2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
CID 175266326
2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 174609724
2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624332
2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624252
2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 175269076
2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 175266289
2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 174624192
2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
CID 145495869
2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 174624329

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline?
The IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline (CID 174624344) is 2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline.
What is the SMILES notation for 2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline?
The canonical SMILES for 2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline is COc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CNCc3ccccn3)c2)S(=O)O)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline?
The InChIKey is DPCOSGUTSQGDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O5S/c1-41-24-15-22(16-25(17-24)42-2)34-29-30(36-27-12-4-3-11-26(27)35-29)37(43(39)40)23-10-7-9-20(14-23)33-28(38)19-31-18-21-8-5-6-13-32-21/h3-17,31H,18-19H2,1-2H3,(H,33,38)(H,34,35)(H,39,40).
What are the key properties of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline?
2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline has a molecular weight of 599.67 g/mol, XLogP of 4.79, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline is sourced from PubChem (CID 174624344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).