1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine

C17H21FN6 — CID 170098288

IUPAC1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1ncnc2c1cnn2C1C=CC(F)=CC(N(C)C)=C1
InChIInChI=1S/C17H21FN6/c1-4-7-19-16-15-10-22-24(17(15)21-11-20-16)13-6-5-12(18)8-14(9-13)23(2)3/h5-6,8-11,13H,4,7H2,1-3H3,(H,19,20,21)
InChIKeyFFJRWLZLKXURMS-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.06
Rot. Bonds5

About 1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine

1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 170098288) has the molecular formula C17H21FN6 and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID170098288
Molecular FormulaC17H21FN6
Molecular Weight328.40 g/mol
Exact Mass328.18
IUPAC Name1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCNc1ncnc2c1cnn2C1C=CC(F)=CC(N(C)C)=C1
InChIInChI=1S/C17H21FN6/c1-4-7-19-16-15-10-22-24(17(15)21-11-20-16)13-6-5-12(18)8-14(9-13)23(2)3/h5-6,8-11,13H,4,7H2,1-3H3,(H,19,20,21)
InChIKeyFFJRWLZLKXURMS-UHFFFAOYSA-N
XLogP3.06
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[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-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine (CID 170098288) is 1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine is CCCNc1ncnc2c1cnn2C1C=CC(F)=CC(N(C)C)=C1.
What is the InChIKey of 1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FFJRWLZLKXURMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6/c1-4-7-19-16-15-10-22-24(17(15)21-11-20-16)13-6-5-12(18)8-14(9-13)23(2)3/h5-6,8-11,13H,4,7H2,1-3H3,(H,19,20,21).
What are the key properties of 1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 328.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-5-fluorocyclohepta-2,4,6-trien-1-yl]-N-propylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 170098288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).