2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C25H28ClN7 — CID 42668016

IUPAC2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(Cl)cc3)nc(NCCN3CCCCC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C25H28ClN7/c26-20-11-9-19(10-12-20)22-21-23(27)33(17-18-7-3-1-4-8-18)31-24(21)30-25(29-22)28-13-16-32-14-5-2-6-15-32/h1,3-4,7-12H,2,5-6,13-17,27H2,(H,28,30,31)
InChIKeyFYDCXZDXPUJQNV-UHFFFAOYSA-N
MW462.00 g/mol
LogP4.68
Rot. Bonds7

About 2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668016) has the molecular formula C25H28ClN7 and a molecular weight of 462.00 g/mol. Its IUPAC name is 2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668016
Molecular FormulaC25H28ClN7
Molecular Weight462.00 g/mol
Exact Mass461.21
IUPAC Name2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(Cl)cc3)nc(NCCN3CCCCC3)nc2nn1Cc1ccccc1
InChIInChI=1S/C25H28ClN7/c26-20-11-9-19(10-12-20)22-21-23(27)33(17-18-7-3-1-4-8-18)31-24(21)30-25(29-22)28-13-16-32-14-5-2-6-15-32/h1,3-4,7-12H,2,5-6,13-17,27H2,(H,28,30,31)
InChIKeyFYDCXZDXPUJQNV-UHFFFAOYSA-N
XLogP4.68
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668016) is 2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccc(Cl)cc3)nc(NCCN3CCCCC3)nc2nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is FYDCXZDXPUJQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7/c26-20-11-9-19(10-12-20)22-21-23(27)33(17-18-7-3-1-4-8-18)31-24(21)30-25(29-22)28-13-16-32-14-5-2-6-15-32/h1,3-4,7-12H,2,5-6,13-17,27H2,(H,28,30,31).
What are the key properties of 2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 462.00 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).