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

C22H24ClN7 — CID 42668598

IUPAC2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCN(C)CCNc1nc(-c2cccc(Cl)c2)c2c(N)n(Cc3ccccc3)nc2n1
InChIInChI=1S/C22H24ClN7/c1-29(2)12-11-25-22-26-19(16-9-6-10-17(23)13-16)18-20(24)30(28-21(18)27-22)14-15-7-4-3-5-8-15/h3-10,13H,11-12,14,24H2,1-2H3,(H,25,27,28)
InChIKeyXYIRMQSBRMEQNT-UHFFFAOYSA-N
MW421.94 g/mol
LogP3.75
Rot. Bonds7

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

2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668598) has the molecular formula C22H24ClN7 and a molecular weight of 421.94 g/mol. Its IUPAC name is 2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668598
Molecular FormulaC22H24ClN7
Molecular Weight421.94 g/mol
Exact Mass421.18
IUPAC Name2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCN(C)CCNc1nc(-c2cccc(Cl)c2)c2c(N)n(Cc3ccccc3)nc2n1
InChIInChI=1S/C22H24ClN7/c1-29(2)12-11-25-22-26-19(16-9-6-10-17(23)13-16)18-20(24)30(28-21(18)27-22)14-15-7-4-3-5-8-15/h3-10,13H,11-12,14,24H2,1-2H3,(H,25,27,28)
InChIKeyXYIRMQSBRMEQNT-UHFFFAOYSA-N
XLogP3.75
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668598) is 2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is CN(C)CCNc1nc(-c2cccc(Cl)c2)c2c(N)n(Cc3ccccc3)nc2n1.
What is the InChIKey of 2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is XYIRMQSBRMEQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7/c1-29(2)12-11-25-22-26-19(16-9-6-10-17(23)13-16)18-20(24)30(28-21(18)27-22)14-15-7-4-3-5-8-15/h3-10,13H,11-12,14,24H2,1-2H3,(H,25,27,28).
What are the key properties of 2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 421.94 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(3-chlorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).