[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate

C20H17FN6O3S — CID 12967442

IUPAC[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1OS(=O)(=O)C1CC1
InChIInChI=1S/C20H17FN6O3S/c21-15-6-2-1-4-12(15)11-27-20-14(5-3-9-23-20)17(26-27)19-24-10-16(18(22)25-19)30-31(28,29)13-7-8-13/h1-6,9-10,13H,7-8,11H2,(H2,22,24,25)
InChIKeyFUFRDZPIMSWNAC-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.53
Rot. Bonds6

About [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate

[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate (PubChem CID 12967442) has the molecular formula C20H17FN6O3S and a molecular weight of 440.46 g/mol. Its IUPAC name is [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate.

Molecular Properties

Compound Name[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate
PubChem CID12967442
Molecular FormulaC20H17FN6O3S
Molecular Weight440.46 g/mol
Exact Mass440.11
IUPAC Name[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1OS(=O)(=O)C1CC1
InChIInChI=1S/C20H17FN6O3S/c21-15-6-2-1-4-12(15)11-27-20-14(5-3-9-23-20)17(26-27)19-24-10-16(18(22)25-19)30-31(28,29)13-7-8-13/h1-6,9-10,13H,7-8,11H2,(H2,22,24,25)
InChIKeyFUFRDZPIMSWNAC-UHFFFAOYSA-N
XLogP2.53
TPSA125.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate?
The IUPAC name of [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate (CID 12967442) is [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate.
What is the SMILES notation for [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate?
The canonical SMILES for [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1OS(=O)(=O)C1CC1.
What is the InChIKey of [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate?
The InChIKey is FUFRDZPIMSWNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3S/c21-15-6-2-1-4-12(15)11-27-20-14(5-3-9-23-20)17(26-27)19-24-10-16(18(22)25-19)30-31(28,29)13-7-8-13/h1-6,9-10,13H,7-8,11H2,(H2,22,24,25).
What are the key properties of [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate?
[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate has a molecular weight of 440.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl] cyclopropanesulfonate is sourced from PubChem (CID 12967442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).