4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide

C26H24N8O3S — CID 44529860

IUPAC4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide
SMILESCNS(=O)(=O)Cc1ccc(Nc2nccc(Nc3cccc4c3cnn4C(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C26H24N8O3S/c1-27-38(36,37)17-18-10-12-20(13-11-18)30-25-28-15-14-24(33-25)32-22-8-5-9-23-21(22)16-29-34(23)26(35)31-19-6-3-2-4-7-19/h2-16,27H,17H2,1H3,(H,31,35)(H2,28,30,32,33)
InChIKeyXRFQDTDRBAEIPN-UHFFFAOYSA-N
MW528.60 g/mol
LogP4.44
Rot. Bonds8

About 4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide

4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide (PubChem CID 44529860) has the molecular formula C26H24N8O3S and a molecular weight of 528.60 g/mol. Its IUPAC name is 4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide
PubChem CID44529860
Molecular FormulaC26H24N8O3S
Molecular Weight528.60 g/mol
Exact Mass528.17
IUPAC Name4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide
SMILESCNS(=O)(=O)Cc1ccc(Nc2nccc(Nc3cccc4c3cnn4C(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C26H24N8O3S/c1-27-38(36,37)17-18-10-12-20(13-11-18)30-25-28-15-14-24(33-25)32-22-8-5-9-23-21(22)16-29-34(23)26(35)31-19-6-3-2-4-7-19/h2-16,27H,17H2,1H3,(H,31,35)(H2,28,30,32,33)
InChIKeyXRFQDTDRBAEIPN-UHFFFAOYSA-N
XLogP4.44
TPSA142.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide?
The IUPAC name of 4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide (CID 44529860) is 4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide.
What is the SMILES notation for 4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide?
The canonical SMILES for 4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide is CNS(=O)(=O)Cc1ccc(Nc2nccc(Nc3cccc4c3cnn4C(=O)Nc3ccccc3)n2)cc1.
What is the InChIKey of 4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide?
The InChIKey is XRFQDTDRBAEIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O3S/c1-27-38(36,37)17-18-10-12-20(13-11-18)30-25-28-15-14-24(33-25)32-22-8-5-9-23-21(22)16-29-34(23)26(35)31-19-6-3-2-4-7-19/h2-16,27H,17H2,1H3,(H,31,35)(H2,28,30,32,33).
What are the key properties of 4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide?
4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 4.44, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(methylsulfamoylmethyl)anilino]pyrimidin-4-yl]amino]-N-phenylindazole-1-carboxamide is sourced from PubChem (CID 44529860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).