1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine

C12H13F2IN4 — CID 130384269

IUPAC1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine
SMILESCc1ncnc2c1c(I)nn2C1CCC(F)(F)CC1
InChIInChI=1S/C12H13F2IN4/c1-7-9-10(15)18-19(11(9)17-6-16-7)8-2-4-12(13,14)5-3-8/h6,8H,2-5H2,1H3
InChIKeyXCYHPTBKUSENPW-UHFFFAOYSA-N
MW378.16 g/mol
LogP3.49
Rot. Bonds1

About 1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine

1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine (PubChem CID 130384269) has the molecular formula C12H13F2IN4 and a molecular weight of 378.16 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine
PubChem CID130384269
Molecular FormulaC12H13F2IN4
Molecular Weight378.16 g/mol
Exact Mass378.02
IUPAC Name1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine
SMILESCc1ncnc2c1c(I)nn2C1CCC(F)(F)CC1
InChIInChI=1S/C12H13F2IN4/c1-7-9-10(15)18-19(11(9)17-6-16-7)8-2-4-12(13,14)5-3-8/h6,8H,2-5H2,1H3
InChIKeyXCYHPTBKUSENPW-UHFFFAOYSA-N
XLogP3.49
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.16
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine 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-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine (CID 130384269) is 1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine is Cc1ncnc2c1c(I)nn2C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine?
The InChIKey is XCYHPTBKUSENPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2IN4/c1-7-9-10(15)18-19(11(9)17-6-16-7)8-2-4-12(13,14)5-3-8/h6,8H,2-5H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine?
1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine has a molecular weight of 378.16 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-3-iodo-4-methylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 130384269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).