6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine

C13H16ClN7 — CID 63221003

IUPAC6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1nc(Cn2nc(C)c(Cl)c2C)nc2c1cnn2C
InChIInChI=1S/C13H16ClN7/c1-7-11(14)8(2)21(19-7)6-10-17-12(15-3)9-5-16-20(4)13(9)18-10/h5H,6H2,1-4H3,(H,15,17,18)
InChIKeyHZHKIXHKDAXSEL-UHFFFAOYSA-N
MW305.77 g/mol
LogP1.92
Rot. Bonds3

About 6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine

6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 63221003) has the molecular formula C13H16ClN7 and a molecular weight of 305.77 g/mol. Its IUPAC name is 6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID63221003
Molecular FormulaC13H16ClN7
Molecular Weight305.77 g/mol
Exact Mass305.12
IUPAC Name6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1nc(Cn2nc(C)c(Cl)c2C)nc2c1cnn2C
InChIInChI=1S/C13H16ClN7/c1-7-11(14)8(2)21(19-7)6-10-17-12(15-3)9-5-16-20(4)13(9)18-10/h5H,6H2,1-4H3,(H,15,17,18)
InChIKeyHZHKIXHKDAXSEL-UHFFFAOYSA-N
XLogP1.92
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine (CID 63221003) is 6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine is CNc1nc(Cn2nc(C)c(Cl)c2C)nc2c1cnn2C.
What is the InChIKey of 6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HZHKIXHKDAXSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN7/c1-7-11(14)8(2)21(19-7)6-10-17-12(15-3)9-5-16-20(4)13(9)18-10/h5H,6H2,1-4H3,(H,15,17,18).
What are the key properties of 6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine?
6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 305.77 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 63221003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).