3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C18H13Cl2N5O — CID 69299546

IUPAC3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(-c3cccc(OC(Cl)c4ccccc4Cl)c3)c12
InChIInChI=1S/C18H13Cl2N5O/c19-13-7-2-1-6-12(13)16(20)26-11-5-3-4-10(8-11)15-14-17(21)22-9-23-18(14)25-24-15/h1-9,16H,(H3,21,22,23,24,25)
InChIKeyHEHPMZDOMPSEIR-UHFFFAOYSA-N
MW386.24 g/mol
LogP4.57
Rot. Bonds4

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

3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 69299546) has the molecular formula C18H13Cl2N5O and a molecular weight of 386.24 g/mol. Its IUPAC name is 3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID69299546
Molecular FormulaC18H13Cl2N5O
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(-c3cccc(OC(Cl)c4ccccc4Cl)c3)c12
InChIInChI=1S/C18H13Cl2N5O/c19-13-7-2-1-6-12(13)16(20)26-11-5-3-4-10(8-11)15-14-17(21)22-9-23-18(14)25-24-15/h1-9,16H,(H3,21,22,23,24,25)
InChIKeyHEHPMZDOMPSEIR-UHFFFAOYSA-N
XLogP4.57
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53234528
3-(2-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 130454662
3-(3-chloro-4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 70974901
3-(3,5-difluoro-4-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 66580326
3-(1H-indazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 141364781
3-(2-methyl-4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 154131553
3-[4-(1-methoxyethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 119069322
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 178016203
3-[4-(dimethylamino)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 123666078
3-(1-benzylpyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 123589966
3-[5-(phenoxymethyl)thiophen-2-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 130342584
[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanol
CID 123607458

Frequently Asked Questions

What is the IUPAC name of 3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 69299546) is 3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2n[nH]c(-c3cccc(OC(Cl)c4ccccc4Cl)c3)c12.
What is the InChIKey of 3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HEHPMZDOMPSEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5O/c19-13-7-2-1-6-12(13)16(20)26-11-5-3-4-10(8-11)15-14-17(21)22-9-23-18(14)25-24-15/h1-9,16H,(H3,21,22,23,24,25).
What are the key properties of 3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 386.24 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[chloro-(2-chlorophenyl)methoxy]phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 69299546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).