3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine

C18H15ClN6 — CID 5327835

IUPAC3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
SMILESClc1cccc(Nc2ncnc3[nH]nc(NCc4ccccc4)c23)c1
InChIInChI=1S/C18H15ClN6/c19-13-7-4-8-14(9-13)23-16-15-17(24-25-18(15)22-11-21-16)20-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H3,20,21,22,23,24,25)
InChIKeyBEXPELAOVIOQHQ-UHFFFAOYSA-N
MW350.81 g/mol
LogP4.36
Rot. Bonds5

About 3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine

3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine (PubChem CID 5327835) has the molecular formula C18H15ClN6 and a molecular weight of 350.81 g/mol. Its IUPAC name is 3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
PubChem CID5327835
Molecular FormulaC18H15ClN6
Molecular Weight350.81 g/mol
Exact Mass350.10
IUPAC Name3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
SMILESClc1cccc(Nc2ncnc3[nH]nc(NCc4ccccc4)c23)c1
InChIInChI=1S/C18H15ClN6/c19-13-7-4-8-14(9-13)23-16-15-17(24-25-18(15)22-11-21-16)20-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H3,20,21,22,23,24,25)
InChIKeyBEXPELAOVIOQHQ-UHFFFAOYSA-N
XLogP4.36
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine (CID 5327835) is 3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine is Clc1cccc(Nc2ncnc3[nH]nc(NCc4ccccc4)c23)c1.
What is the InChIKey of 3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
The InChIKey is BEXPELAOVIOQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6/c19-13-7-4-8-14(9-13)23-16-15-17(24-25-18(15)22-11-21-16)20-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H3,20,21,22,23,24,25).
What are the key properties of 3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine?
3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine has a molecular weight of 350.81 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 5327835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).