4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

C19H18ClN7 — CID 5327834

IUPAC4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESCN(C)c1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C19H18ClN7/c1-27(2)15-8-6-13(7-9-15)23-19-16-17(21-11-22-18(16)25-26-19)24-14-5-3-4-12(20)10-14/h3-11H,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyDBMNQXNYFIEZLF-UHFFFAOYSA-N
MW379.86 g/mol
LogP4.56
Rot. Bonds5

About 4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (PubChem CID 5327834) has the molecular formula C19H18ClN7 and a molecular weight of 379.86 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
PubChem CID5327834
Molecular FormulaC19H18ClN7
Molecular Weight379.86 g/mol
Exact Mass379.13
IUPAC Name4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESCN(C)c1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIInChI=1S/C19H18ClN7/c1-27(2)15-8-6-13(7-9-15)23-19-16-17(21-11-22-18(16)25-26-19)24-14-5-3-4-12(20)10-14/h3-11H,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyDBMNQXNYFIEZLF-UHFFFAOYSA-N
XLogP4.56
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (CID 5327834) is 4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is CN(C)c1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1.
What is the InChIKey of 4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The InChIKey is DBMNQXNYFIEZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7/c1-27(2)15-8-6-13(7-9-15)23-19-16-17(21-11-22-18(16)25-26-19)24-14-5-3-4-12(20)10-14/h3-11H,1-2H3,(H3,21,22,23,24,25,26).
What are the key properties of 4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine has a molecular weight of 379.86 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-3-N-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 5327834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).