3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C12H11ClN6 — CID 139562099

IUPAC3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(-c2ccc(N)cc2Cl)c2c(N)ncnc21
InChIInChI=1S/C12H11ClN6/c1-19-12-9(11(15)16-5-17-12)10(18-19)7-3-2-6(14)4-8(7)13/h2-5H,14H2,1H3,(H2,15,16,17)
InChIKeyGTOPYMMYQLUJJX-UHFFFAOYSA-N
MW274.72 g/mol
LogP1.85
Rot. Bonds1

About 3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 139562099) has the molecular formula C12H11ClN6 and a molecular weight of 274.72 g/mol. Its IUPAC name is 3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID139562099
Molecular FormulaC12H11ClN6
Molecular Weight274.72 g/mol
Exact Mass274.07
IUPAC Name3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(-c2ccc(N)cc2Cl)c2c(N)ncnc21
InChIInChI=1S/C12H11ClN6/c1-19-12-9(11(15)16-5-17-12)10(18-19)7-3-2-6(14)4-8(7)13/h2-5H,14H2,1H3,(H2,15,16,17)
InChIKeyGTOPYMMYQLUJJX-UHFFFAOYSA-N
XLogP1.85
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139559153
3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58269231
5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-bromophenol
CID 24905331
1-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 131107177
3-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 66580503
3-chloro-4-(1-methyltriazol-4-yl)aniline
CID 130602625
1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 58269223
3-(4-fluoro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58269199
3-(1H-indazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58269174
3-(4-ethoxy-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166787512
1-methyl-3-N-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 155613690
3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58269290

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 139562099) is 3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1nc(-c2ccc(N)cc2Cl)c2c(N)ncnc21.
What is the InChIKey of 3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GTOPYMMYQLUJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6/c1-19-12-9(11(15)16-5-17-12)10(18-19)7-3-2-6(14)4-8(7)13/h2-5H,14H2,1H3,(H2,15,16,17).
What are the key properties of 3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 274.72 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 139562099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).