1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C18H21N5O — CID 2938991

IUPAC1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)c(C)c1
InChIInChI=1S/C18H21N5O/c1-12-5-6-16(13(2)8-12)23-18-15(10-22-23)17(20-11-21-18)19-9-14-4-3-7-24-14/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3,(H,19,20,21)
InChIKeyASPVMPXVYBMADK-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.02
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 2938991) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID2938991
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)c(C)c1
InChIInChI=1S/C18H21N5O/c1-12-5-6-16(13(2)8-12)23-18-15(10-22-23)17(20-11-21-18)19-9-14-4-3-7-24-14/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3,(H,19,20,21)
InChIKeyASPVMPXVYBMADK-UHFFFAOYSA-N
XLogP3.02
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 2938991) is 1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ASPVMPXVYBMADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12-5-6-16(13(2)8-12)23-18-15(10-22-23)17(20-11-21-18)19-9-14-4-3-7-24-14/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3,(H,19,20,21).
What are the key properties of 1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 323.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 2938991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).