2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C23H23ClN6 — CID 42668036

IUPAC2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(Cl)cc3)nc(NC3CCCC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C23H23ClN6/c24-17-12-10-16(11-13-17)20-19-21(25)30(14-15-6-2-1-3-7-15)29-22(19)28-23(27-20)26-18-8-4-5-9-18/h1-3,6-7,10-13,18H,4-5,8-9,14,25H2,(H,26,28,29)
InChIKeyTXZDEBLRHWIRSL-UHFFFAOYSA-N
MW418.93 g/mol
LogP5.13
Rot. Bonds5

About 2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine

2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668036) has the molecular formula C23H23ClN6 and a molecular weight of 418.93 g/mol. Its IUPAC name is 2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668036
Molecular FormulaC23H23ClN6
Molecular Weight418.93 g/mol
Exact Mass418.17
IUPAC Name2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(Cl)cc3)nc(NC3CCCC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C23H23ClN6/c24-17-12-10-16(11-13-17)20-19-21(25)30(14-15-6-2-1-3-7-15)29-22(19)28-23(27-20)26-18-8-4-5-9-18/h1-3,6-7,10-13,18H,4-5,8-9,14,25H2,(H,26,28,29)
InChIKeyTXZDEBLRHWIRSL-UHFFFAOYSA-N
XLogP5.13
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.93
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668036) is 2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccc(Cl)cc3)nc(NC3CCCC3)nc2nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is TXZDEBLRHWIRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6/c24-17-12-10-16(11-13-17)20-19-21(25)30(14-15-6-2-1-3-7-15)29-22(19)28-23(27-20)26-18-8-4-5-9-18/h1-3,6-7,10-13,18H,4-5,8-9,14,25H2,(H,26,28,29).
What are the key properties of 2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 418.93 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).