3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C17H13ClN6 — CID 5327844

IUPAC3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C17H13ClN6/c18-11-4-2-6-13(8-11)22-16-14-15(10-3-1-5-12(19)7-10)23-24-17(14)21-9-20-16/h1-9H,19H2,(H2,20,21,22,23,24)
InChIKeyWXPDCELKHNMODS-UHFFFAOYSA-N
MW336.79 g/mol
LogP4.00
Rot. Bonds3

About 3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 5327844) has the molecular formula C17H13ClN6 and a molecular weight of 336.79 g/mol. Its IUPAC name is 3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID5327844
Molecular FormulaC17H13ClN6
Molecular Weight336.79 g/mol
Exact Mass336.09
IUPAC Name3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C17H13ClN6/c18-11-4-2-6-13(8-11)22-16-14-15(10-3-1-5-12(19)7-10)23-24-17(14)21-9-20-16/h1-9H,19H2,(H2,20,21,22,23,24)
InChIKeyWXPDCELKHNMODS-UHFFFAOYSA-N
XLogP4.00
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-Chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 4878
1-Tert-Butyl-3-[(3-Chlorophenyl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 59633494
4-N,6-N-bis(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 223753
1,3-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327820
Pyrazolopyrimidine deriv. 2
CID 5327821
1H-Pyrazolo[3,4-d]pyrimidine-3,4-diamine, N,N'-diphenyl-
CID 5327823
4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 8
CID 5327824
3,4-Bis((3-chlorophenyl)amino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327825
4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 10
CID 5327826
3-((3-Chlorophenyl)amino)-4-((3-methylphenyl)amino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327827
3-((4-Aminophenyl)amino)-4-((3-chlorophenyl)amino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327833
4-(Phenylamino)pyrazolo[3,4-d]pyrimidine deriv. 18
CID 5327834

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 5327844) is 3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Nc1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1.
What is the InChIKey of 3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WXPDCELKHNMODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6/c18-11-4-2-6-13(8-11)22-16-14-15(10-3-1-5-12(19)7-10)23-24-17(14)21-9-20-16/h1-9H,19H2,(H2,20,21,22,23,24).
What are the key properties of 3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 336.79 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 5327844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).