4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine

C16H16FN5O — CID 59548328

IUPAC4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine
SMILESCc1nc(-c2cccnc2F)c2cnn(C3CCCCO3)c2n1
InChIInChI=1S/C16H16FN5O/c1-10-20-14(11-5-4-7-18-15(11)17)12-9-19-22(16(12)21-10)13-6-2-3-8-23-13/h4-5,7,9,13H,2-3,6,8H2,1H3
InChIKeyQVIBOTZRUBOTBK-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.03
Rot. Bonds2

About 4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine

4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine (PubChem CID 59548328) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine
PubChem CID59548328
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine
SMILESCc1nc(-c2cccnc2F)c2cnn(C3CCCCO3)c2n1
InChIInChI=1S/C16H16FN5O/c1-10-20-14(11-5-4-7-18-15(11)17)12-9-19-22(16(12)21-10)13-6-2-3-8-23-13/h4-5,7,9,13H,2-3,6,8H2,1H3
InChIKeyQVIBOTZRUBOTBK-UHFFFAOYSA-N
XLogP3.03
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine (CID 59548328) is 4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine is Cc1nc(-c2cccnc2F)c2cnn(C3CCCCO3)c2n1.
What is the InChIKey of 4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is QVIBOTZRUBOTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-10-20-14(11-5-4-7-18-15(11)17)12-9-19-22(16(12)21-10)13-6-2-3-8-23-13/h4-5,7,9,13H,2-3,6,8H2,1H3.
What are the key properties of 4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine?
4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 313.34 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-3-pyridinyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 59548328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).