3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C13H13ClN6 — CID 53345685

IUPAC3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2ccnc(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C13H13ClN6/c1-7(2)20-13-10(12(15)17-6-18-13)11(19-20)8-3-4-16-9(14)5-8/h3-7H,1-2H3,(H2,15,17,18)
InChIKeyRGKPUWYSUXLERI-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.70
Rot. Bonds2

About 3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 53345685) has the molecular formula C13H13ClN6 and a molecular weight of 288.74 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID53345685
Molecular FormulaC13H13ClN6
Molecular Weight288.74 g/mol
Exact Mass288.09
IUPAC Name3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2ccnc(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C13H13ClN6/c1-7(2)20-13-10(12(15)17-6-18-13)11(19-20)8-3-4-16-9(14)5-8/h3-7H,1-2H3,(H2,15,17,18)
InChIKeyRGKPUWYSUXLERI-UHFFFAOYSA-N
XLogP2.70
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
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 3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 53345685) is 3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(-c2ccnc(Cl)c2)c2c(N)ncnc21.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RGKPUWYSUXLERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6/c1-7(2)20-13-10(12(15)17-6-18-13)11(19-20)8-3-4-16-9(14)5-8/h3-7H,1-2H3,(H2,15,17,18).
What are the key properties of 3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 288.74 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53345685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).