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

C11H9ClN6 — CID 5327822

IUPAC3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESNc1ncnc2n[nH]c(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C11H9ClN6/c12-6-2-1-3-7(4-6)16-11-8-9(13)14-5-15-10(8)17-18-11/h1-5H,(H4,13,14,15,16,17,18)
InChIKeyZDNMTYMNWKRHQA-UHFFFAOYSA-N
MW260.69 g/mol
LogP2.33
Rot. Bonds2

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

3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (PubChem CID 5327822) has the molecular formula C11H9ClN6 and a molecular weight of 260.69 g/mol. Its IUPAC name is 3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
PubChem CID5327822
Molecular FormulaC11H9ClN6
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Name3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESNc1ncnc2n[nH]c(Nc3cccc(Cl)c3)c12
InChIInChI=1S/C11H9ClN6/c12-6-2-1-3-7(4-6)16-11-8-9(13)14-5-15-10(8)17-18-11/h1-5H,(H4,13,14,15,16,17,18)
InChIKeyZDNMTYMNWKRHQA-UHFFFAOYSA-N
XLogP2.33
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Cgp 57380
CID 11644425
4-N,6-N-bis(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 223753
N-(3-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 517858
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
3-benzylamino-4-(3-chloro-phenylamino)-1H-pyrazolo[3,4-d]pyrimidine
CID 5327835

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine (CID 5327822) is 3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is Nc1ncnc2n[nH]c(Nc3cccc(Cl)c3)c12.
What is the InChIKey of 3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
The InChIKey is ZDNMTYMNWKRHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6/c12-6-2-1-3-7(4-6)16-11-8-9(13)14-5-15-10(8)17-18-11/h1-5H,(H4,13,14,15,16,17,18).
What are the key properties of 3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine?
3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine has a molecular weight of 260.69 g/mol, XLogP of 2.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 5327822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).