4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine

C13H18ClN5 — CID 106838514

IUPAC4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCC(Cl)C1CCN(c2ncnc3c2cnn3C)CC1
InChIInChI=1S/C13H18ClN5/c1-9(14)10-3-5-19(6-4-10)13-11-7-17-18(2)12(11)15-8-16-13/h7-10H,3-6H2,1-2H3
InChIKeyUEFCWDBDWVGYNF-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.21
Rot. Bonds2

About 4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine

4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 106838514) has the molecular formula C13H18ClN5 and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID106838514
Molecular FormulaC13H18ClN5
Molecular Weight279.77 g/mol
Exact Mass279.13
IUPAC Name4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCC(Cl)C1CCN(c2ncnc3c2cnn3C)CC1
InChIInChI=1S/C13H18ClN5/c1-9(14)10-3-5-19(6-4-10)13-11-7-17-18(2)12(11)15-8-16-13/h7-10H,3-6H2,1-2H3
InChIKeyUEFCWDBDWVGYNF-UHFFFAOYSA-N
XLogP2.21
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 106838514) is 4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine is CC(Cl)C1CCN(c2ncnc3c2cnn3C)CC1.
What is the InChIKey of 4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is UEFCWDBDWVGYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5/c1-9(14)10-3-5-19(6-4-10)13-11-7-17-18(2)12(11)15-8-16-13/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine?
4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 279.77 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 106838514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).