4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine

C10H13ClN4 — CID 63203147

IUPAC4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine
SMILESCC(Cl)C(C)c1ncnc2c1cnn2C
InChIInChI=1S/C10H13ClN4/c1-6(7(2)11)9-8-4-14-15(3)10(8)13-5-12-9/h4-7H,1-3H3
InChIKeyBRNYORQHGFUJIE-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.09
Rot. Bonds2

About 4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine

4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine (PubChem CID 63203147) has the molecular formula C10H13ClN4 and a molecular weight of 224.69 g/mol. Its IUPAC name is 4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine
PubChem CID63203147
Molecular FormulaC10H13ClN4
Molecular Weight224.69 g/mol
Exact Mass224.08
IUPAC Name4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine
SMILESCC(Cl)C(C)c1ncnc2c1cnn2C
InChIInChI=1S/C10H13ClN4/c1-6(7(2)11)9-8-4-14-15(3)10(8)13-5-12-9/h4-7H,1-3H3
InChIKeyBRNYORQHGFUJIE-UHFFFAOYSA-N
XLogP2.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(3-methylbutan-2-yl)pyrazolo[3,4-d]pyrimidine
CID 163990677
3-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)butan-2-ol
CID 63205559
3-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pentan-2-one
CID 63196667
ethane;1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 143264470
1-methyl-N-(3-methylbutan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 43088482
4-[4-(1-chloroethyl)piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 106838514
3-methyl-1-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)butan-2-amine
CID 63197046
1-methyl-4-(4-propan-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 31290694
2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,2-diamine
CID 63730898
(2R)-1-[methyl-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)amino]propan-2-ol
CID 95136191
4-cyclopropyl-1-methylpyrazolo[3,4-d]pyrimidine
CID 166783555
(2R)-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propanoic acid
CID 93056813

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine (CID 63203147) is 4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine is CC(Cl)C(C)c1ncnc2c1cnn2C.
What is the InChIKey of 4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine?
The InChIKey is BRNYORQHGFUJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4/c1-6(7(2)11)9-8-4-14-15(3)10(8)13-5-12-9/h4-7H,1-3H3.
What are the key properties of 4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine?
4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine has a molecular weight of 224.69 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorobutan-2-yl)-1-methylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 63203147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).