3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

C22H19ClFN5O — CID 71079268

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESFc1ccc(-n2nc(-c3ccccc3Cl)c3cnc(NC4CCOCC4)nc32)cc1
InChIInChI=1S/C22H19ClFN5O/c23-19-4-2-1-3-17(19)20-18-13-25-22(26-15-9-11-30-12-10-15)27-21(18)29(28-20)16-7-5-14(24)6-8-16/h1-8,13,15H,9-12H2,(H,25,26,27)
InChIKeyDJQHHLWYVMMTFP-UHFFFAOYSA-N
MW423.88 g/mol
LogP4.87
Rot. Bonds4

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 71079268) has the molecular formula C22H19ClFN5O and a molecular weight of 423.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID71079268
Molecular FormulaC22H19ClFN5O
Molecular Weight423.88 g/mol
Exact Mass423.13
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESFc1ccc(-n2nc(-c3ccccc3Cl)c3cnc(NC4CCOCC4)nc32)cc1
InChIInChI=1S/C22H19ClFN5O/c23-19-4-2-1-3-17(19)20-18-13-25-22(26-15-9-11-30-12-10-15)27-21(18)29(28-20)16-7-5-14(24)6-8-16/h1-8,13,15H,9-12H2,(H,25,26,27)
InChIKeyDJQHHLWYVMMTFP-UHFFFAOYSA-N
XLogP4.87
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 71079268) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is Fc1ccc(-n2nc(-c3ccccc3Cl)c3cnc(NC4CCOCC4)nc32)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is DJQHHLWYVMMTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O/c23-19-4-2-1-3-17(19)20-18-13-25-22(26-15-9-11-30-12-10-15)27-21(18)29(28-20)16-7-5-14(24)6-8-16/h1-8,13,15H,9-12H2,(H,25,26,27).
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 423.88 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 71079268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).