5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

C18H14FN5O2S — CID 71138332

IUPAC5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCS(=O)(=O)c1cccc(Nc2nc(-c3ccccc3F)nc3cn[nH]c23)c1
InChIInChI=1S/C18H14FN5O2S/c1-27(25,26)12-6-4-5-11(9-12)21-18-16-15(10-20-24-16)22-17(23-18)13-7-2-3-8-14(13)19/h2-10H,1H3,(H,20,24)(H,21,22,23)
InChIKeyVXUZRRSJKWNQRO-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.31
Rot. Bonds4

About 5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 71138332) has the molecular formula C18H14FN5O2S and a molecular weight of 383.41 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID71138332
Molecular FormulaC18H14FN5O2S
Molecular Weight383.41 g/mol
Exact Mass383.09
IUPAC Name5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCS(=O)(=O)c1cccc(Nc2nc(-c3ccccc3F)nc3cn[nH]c23)c1
InChIInChI=1S/C18H14FN5O2S/c1-27(25,26)12-6-4-5-11(9-12)21-18-16-15(10-20-24-16)22-17(23-18)13-7-2-3-8-14(13)19/h2-10H,1H3,(H,20,24)(H,21,22,23)
InChIKeyVXUZRRSJKWNQRO-UHFFFAOYSA-N
XLogP3.31
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (CID 71138332) is 5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is CS(=O)(=O)c1cccc(Nc2nc(-c3ccccc3F)nc3cn[nH]c23)c1.
What is the InChIKey of 5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is VXUZRRSJKWNQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S/c1-27(25,26)12-6-4-5-11(9-12)21-18-16-15(10-20-24-16)22-17(23-18)13-7-2-3-8-14(13)19/h2-10H,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 383.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-N-(3-methylsulfonylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 71138332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).