2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol

C20H19N7O3S — CID 24750883

IUPAC2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol
SMILESO=S1(=O)NCc2ccc(Nc3nccc(N(CCO)c4cccc5[nH]ncc45)n3)cc21
InChIInChI=1S/C20H19N7O3S/c28-9-8-27(17-3-1-2-16-15(17)12-22-26-16)19-6-7-21-20(25-19)24-14-5-4-13-11-23-31(29,30)18(13)10-14/h1-7,10,12,23,28H,8-9,11H2,(H,22,26)(H,21,24,25)
InChIKeyFJNNGDRUSXSMAJ-UHFFFAOYSA-N
MW437.49 g/mol
LogP2.02
Rot. Bonds6

About 2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol

2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol (PubChem CID 24750883) has the molecular formula C20H19N7O3S and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol
PubChem CID24750883
Molecular FormulaC20H19N7O3S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC Name2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol
SMILESO=S1(=O)NCc2ccc(Nc3nccc(N(CCO)c4cccc5[nH]ncc45)n3)cc21
InChIInChI=1S/C20H19N7O3S/c28-9-8-27(17-3-1-2-16-15(17)12-22-26-16)19-6-7-21-20(25-19)24-14-5-4-13-11-23-31(29,30)18(13)10-14/h1-7,10,12,23,28H,8-9,11H2,(H,22,26)(H,21,24,25)
InChIKeyFJNNGDRUSXSMAJ-UHFFFAOYSA-N
XLogP2.02
TPSA136.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol?
The IUPAC name of 2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol (CID 24750883) is 2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol.
What is the SMILES notation for 2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol?
The canonical SMILES for 2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol is O=S1(=O)NCc2ccc(Nc3nccc(N(CCO)c4cccc5[nH]ncc45)n3)cc21.
What is the InChIKey of 2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol?
The InChIKey is FJNNGDRUSXSMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3S/c28-9-8-27(17-3-1-2-16-15(17)12-22-26-16)19-6-7-21-20(25-19)24-14-5-4-13-11-23-31(29,30)18(13)10-14/h1-7,10,12,23,28H,8-9,11H2,(H,22,26)(H,21,24,25).
What are the key properties of 2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol?
2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol has a molecular weight of 437.49 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol is sourced from PubChem (CID 24750883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).