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

C12H10ClN5 — CID 135329161

IUPAC3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C12H10ClN5/c13-8-3-1-2-7(4-8)5-9-10-11(14)15-6-16-12(10)18-17-9/h1-4,6H,5H2,(H3,14,15,16,17,18)
InChIKeyCECFUTAQTSOXEE-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.18
Rot. Bonds2

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

3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 135329161) has the molecular formula C12H10ClN5 and a molecular weight of 259.70 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID135329161
Molecular FormulaC12H10ClN5
Molecular Weight259.70 g/mol
Exact Mass259.06
IUPAC Name3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C12H10ClN5/c13-8-3-1-2-7(4-8)5-9-10-11(14)15-6-16-12(10)18-17-9/h1-4,6H,5H2,(H3,14,15,16,17,18)
InChIKeyCECFUTAQTSOXEE-UHFFFAOYSA-N
XLogP2.18
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-nitrosophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 88882373
3-[(2,5-dimethylphenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 71259727
3-[(3-chlorophenyl)methyl]-7-N-methyl-2H-pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 171621136
3-fluoro-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 122381068
5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-amine
CID 66629043
4-[(3-chlorophenyl)methyl]pyridin-2-amine;ethane
CID 155700046
3-N-(4-aminophenyl)-4-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4-diamine;hydrochloride
CID 19610615
3-(4-aminophenyl)-N-(3-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327846
4-N-[(3-chlorophenyl)methyl]-4-N,5-dimethylpyrimidine-4,6-diamine
CID 80794023
5-[(3-chlorophenyl)methyl]-3-(3-phenylpropyl)-1H-pyrazole-4-carboxamide
CID 158216481
3-(3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53234528
4-[3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide
CID 68662294

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 135329161) is 3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2n[nH]c(Cc3cccc(Cl)c3)c12.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CECFUTAQTSOXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5/c13-8-3-1-2-7(4-8)5-9-10-11(14)15-6-16-12(10)18-17-9/h1-4,6H,5H2,(H3,14,15,16,17,18).
What are the key properties of 3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 259.70 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 135329161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).