2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide

C25H25N7O3S — CID 163288462

IUPAC2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide
SMILESCCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(cnn4CC(=O)N(C)C)c3)n2)c2ccccc21
InChIInChI=1S/C25H25N7O3S/c1-4-36(34,35)32-15-20(19-7-5-6-8-23(19)32)21-11-12-26-25(29-21)28-18-9-10-22-17(13-18)14-27-31(22)16-24(33)30(2)3/h5-15H,4,16H2,1-3H3,(H,26,28,29)
InChIKeySHFMATMXGNSWDX-UHFFFAOYSA-N
MW503.59 g/mol
LogP3.48
Rot. Bonds7

About 2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide

2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide (PubChem CID 163288462) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide
PubChem CID163288462
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide
SMILESCCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(cnn4CC(=O)N(C)C)c3)n2)c2ccccc21
InChIInChI=1S/C25H25N7O3S/c1-4-36(34,35)32-15-20(19-7-5-6-8-23(19)32)21-11-12-26-25(29-21)28-18-9-10-22-17(13-18)14-27-31(22)16-24(33)30(2)3/h5-15H,4,16H2,1-3H3,(H,26,28,29)
InChIKeySHFMATMXGNSWDX-UHFFFAOYSA-N
XLogP3.48
TPSA115.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide (CID 163288462) is 2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide is CCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(cnn4CC(=O)N(C)C)c3)n2)c2ccccc21.
What is the InChIKey of 2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide?
The InChIKey is SHFMATMXGNSWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-4-36(34,35)32-15-20(19-7-5-6-8-23(19)32)21-11-12-26-25(29-21)28-18-9-10-22-17(13-18)14-27-31(22)16-24(33)30(2)3/h5-15H,4,16H2,1-3H3,(H,26,28,29).
What are the key properties of 2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide?
2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 503.59 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 163288462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).