2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C23H23FN6 — CID 42668439

IUPAC2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccccc3F)nc(NC3CCCC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C23H23FN6/c24-18-13-7-6-12-17(18)20-19-21(25)30(14-15-8-2-1-3-9-15)29-22(19)28-23(27-20)26-16-10-4-5-11-16/h1-3,6-9,12-13,16H,4-5,10-11,14,25H2,(H,26,28,29)
InChIKeyFOLBZLIUZCRTFW-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.62
Rot. Bonds5

About 2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668439) has the molecular formula C23H23FN6 and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668439
Molecular FormulaC23H23FN6
Molecular Weight402.48 g/mol
Exact Mass402.20
IUPAC Name2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccccc3F)nc(NC3CCCC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C23H23FN6/c24-18-13-7-6-12-17(18)20-19-21(25)30(14-15-8-2-1-3-9-15)29-22(19)28-23(27-20)26-16-10-4-5-11-16/h1-3,6-9,12-13,16H,4-5,10-11,14,25H2,(H,26,28,29)
InChIKeyFOLBZLIUZCRTFW-UHFFFAOYSA-N
XLogP4.62
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668439) is 2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccccc3F)nc(NC3CCCC3)nc2nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is FOLBZLIUZCRTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6/c24-18-13-7-6-12-17(18)20-19-21(25)30(14-15-8-2-1-3-9-15)29-22(19)28-23(27-20)26-16-10-4-5-11-16/h1-3,6-9,12-13,16H,4-5,10-11,14,25H2,(H,26,28,29).
What are the key properties of 2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 402.48 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).