1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C20H18ClN5O — CID 121316093

IUPAC1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(CC(Cl)c3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C20H18ClN5O/c1-27-15-9-7-14(8-10-15)18-17-19(22)23-12-24-20(17)26(25-18)11-16(21)13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,22,23,24)
InChIKeyLZFMMPRNKIQRAF-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.06
Rot. Bonds5

About 1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 121316093) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID121316093
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2nn(CC(Cl)c3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C20H18ClN5O/c1-27-15-9-7-14(8-10-15)18-17-19(22)23-12-24-20(17)26(25-18)11-16(21)13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,22,23,24)
InChIKeyLZFMMPRNKIQRAF-UHFFFAOYSA-N
XLogP4.06
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 121316093) is 1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-c2nn(CC(Cl)c3ccccc3)c3ncnc(N)c23)cc1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LZFMMPRNKIQRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-27-15-9-7-14(8-10-15)18-17-19(22)23-12-24-20(17)26(25-18)11-16(21)13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H2,22,23,24).
What are the key properties of 1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 379.85 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenylethyl)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 121316093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).