2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol

C17H15N5O3S2 — CID 71138103

IUPAC2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol
SMILESO=S(=O)(CCO)c1cccc(Nc2nc(-c3cccs3)nc3cn[nH]c23)c1
InChIInChI=1S/C17H15N5O3S2/c23-6-8-27(24,25)12-4-1-3-11(9-12)19-17-15-13(10-18-22-15)20-16(21-17)14-5-2-7-26-14/h1-5,7,9-10,23H,6,8H2,(H,18,22)(H,19,20,21)
InChIKeyOSSFABNNFIPFAR-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.59
Rot. Bonds6

About 2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol

2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol (PubChem CID 71138103) has the molecular formula C17H15N5O3S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol
PubChem CID71138103
Molecular FormulaC17H15N5O3S2
Molecular Weight401.47 g/mol
Exact Mass401.06
IUPAC Name2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol
SMILESO=S(=O)(CCO)c1cccc(Nc2nc(-c3cccs3)nc3cn[nH]c23)c1
InChIInChI=1S/C17H15N5O3S2/c23-6-8-27(24,25)12-4-1-3-11(9-12)19-17-15-13(10-18-22-15)20-16(21-17)14-5-2-7-26-14/h1-5,7,9-10,23H,6,8H2,(H,18,22)(H,19,20,21)
InChIKeyOSSFABNNFIPFAR-UHFFFAOYSA-N
XLogP2.59
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol?
The IUPAC name of 2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol (CID 71138103) is 2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol.
What is the SMILES notation for 2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol?
The canonical SMILES for 2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol is O=S(=O)(CCO)c1cccc(Nc2nc(-c3cccs3)nc3cn[nH]c23)c1.
What is the InChIKey of 2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol?
The InChIKey is OSSFABNNFIPFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S2/c23-6-8-27(24,25)12-4-1-3-11(9-12)19-17-15-13(10-18-22-15)20-16(21-17)14-5-2-7-26-14/h1-5,7,9-10,23H,6,8H2,(H,18,22)(H,19,20,21).
What are the key properties of 2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol?
2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol has a molecular weight of 401.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-thiophen-2-yl-1H-pyrazolo[4,5-d]pyrimidin-7-yl)amino]phenyl]sulfonylethanol is sourced from PubChem (CID 71138103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).