2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C20H20BrN5O2S — CID 45482644

IUPAC2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc3c2CCC3)ncc1Br
InChIInChI=1S/C20H20BrN5O2S/c1-22-29(27,28)18-11-3-2-9-17(18)24-19-15(21)12-23-20(26-19)25-16-10-5-7-13-6-4-8-14(13)16/h2-3,5,7,9-12,22H,4,6,8H2,1H3,(H2,23,24,25,26)
InChIKeyUNXBOPYPCSFEJO-UHFFFAOYSA-N
MW474.38 g/mol
LogP4.12
Rot. Bonds6

About 2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 45482644) has the molecular formula C20H20BrN5O2S and a molecular weight of 474.38 g/mol. Its IUPAC name is 2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID45482644
Molecular FormulaC20H20BrN5O2S
Molecular Weight474.38 g/mol
Exact Mass473.05
IUPAC Name2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc3c2CCC3)ncc1Br
InChIInChI=1S/C20H20BrN5O2S/c1-22-29(27,28)18-11-3-2-9-17(18)24-19-15(21)12-23-20(26-19)25-16-10-5-7-13-6-4-8-14(13)16/h2-3,5,7,9-12,22H,4,6,8H2,1H3,(H2,23,24,25,26)
InChIKeyUNXBOPYPCSFEJO-UHFFFAOYSA-N
XLogP4.12
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 45482644) is 2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cccc3c2CCC3)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is UNXBOPYPCSFEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2S/c1-22-29(27,28)18-11-3-2-9-17(18)24-19-15(21)12-23-20(26-19)25-16-10-5-7-13-6-4-8-14(13)16/h2-3,5,7,9-12,22H,4,6,8H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 474.38 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(2,3-dihydro-1H-inden-4-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 45482644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).