6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine

C13H17ClN4 — CID 58056409

IUPAC6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine
SMILESCC1CCC(Cn2ncc3cnc(Cl)nc32)CC1
InChIInChI=1S/C13H17ClN4/c1-9-2-4-10(5-3-9)8-18-12-11(7-16-18)6-15-13(14)17-12/h6-7,9-10H,2-5,8H2,1H3
InChIKeyQFCNZNIHXMLVKZ-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.31
Rot. Bonds2

About 6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine

6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 58056409) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID58056409
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine
SMILESCC1CCC(Cn2ncc3cnc(Cl)nc32)CC1
InChIInChI=1S/C13H17ClN4/c1-9-2-4-10(5-3-9)8-18-12-11(7-16-18)6-15-13(14)17-12/h6-7,9-10H,2-5,8H2,1H3
InChIKeyQFCNZNIHXMLVKZ-UHFFFAOYSA-N
XLogP3.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine (CID 58056409) is 6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine is CC1CCC(Cn2ncc3cnc(Cl)nc32)CC1.
What is the InChIKey of 6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is QFCNZNIHXMLVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4/c1-9-2-4-10(5-3-9)8-18-12-11(7-16-18)6-15-13(14)17-12/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine?
6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 264.76 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-methylcyclohexyl)methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 58056409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).