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

C21H21N7O3S — CID 24750726

IUPAC3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
SMILESO=S1(=O)NCc2ccc(Nc3nccc(N(CCCO)c4cccc5[nH]ncc45)n3)cc21
InChIInChI=1S/C21H21N7O3S/c29-10-2-9-28(18-4-1-3-17-16(18)13-23-27-17)20-7-8-22-21(26-20)25-15-6-5-14-12-24-32(30,31)19(14)11-15/h1,3-8,11,13,24,29H,2,9-10,12H2,(H,23,27)(H,22,25,26)
InChIKeyXIWBNOAYPAXNEG-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.41
Rot. Bonds7

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

3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol (PubChem CID 24750726) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
PubChem CID24750726
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
SMILESO=S1(=O)NCc2ccc(Nc3nccc(N(CCCO)c4cccc5[nH]ncc45)n3)cc21
InChIInChI=1S/C21H21N7O3S/c29-10-2-9-28(18-4-1-3-17-16(18)13-23-27-17)20-7-8-22-21(26-20)25-15-6-5-14-12-24-32(30,31)19(14)11-15/h1,3-8,11,13,24,29H,2,9-10,12H2,(H,23,27)(H,22,25,26)
InChIKeyXIWBNOAYPAXNEG-UHFFFAOYSA-N
XLogP2.41
TPSA136.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol (CID 24750726) is 3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol is O=S1(=O)NCc2ccc(Nc3nccc(N(CCCO)c4cccc5[nH]ncc45)n3)cc21.
What is the InChIKey of 3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
The InChIKey is XIWBNOAYPAXNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c29-10-2-9-28(18-4-1-3-17-16(18)13-23-27-17)20-7-8-22-21(26-20)25-15-6-5-14-12-24-32(30,31)19(14)11-15/h1,3-8,11,13,24,29H,2,9-10,12H2,(H,23,27)(H,22,25,26).
What are the key properties of 3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol has a molecular weight of 451.51 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol is sourced from PubChem (CID 24750726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).