3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine

C18H16N6 — CID 118516884

IUPAC3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESCc1cccc(Nc2nn(-c3ccccc3)c3ncnc(N)c23)c1
InChIInChI=1S/C18H16N6/c1-12-6-5-7-13(10-12)22-17-15-16(19)20-11-21-18(15)24(23-17)14-8-3-2-4-9-14/h2-11H,1H3,(H,22,23)(H2,19,20,21)
InChIKeyUFSQVXZCHABQKZ-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.45
Rot. Bonds3

About 3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine

3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine (PubChem CID 118516884) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine.

Molecular Properties

Compound Name3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine
PubChem CID118516884
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine
SMILESCc1cccc(Nc2nn(-c3ccccc3)c3ncnc(N)c23)c1
InChIInChI=1S/C18H16N6/c1-12-6-5-7-13(10-12)22-17-15-16(19)20-11-21-18(15)24(23-17)14-8-3-2-4-9-14/h2-11H,1H3,(H,22,23)(H2,19,20,21)
InChIKeyUFSQVXZCHABQKZ-UHFFFAOYSA-N
XLogP3.45
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopentyl-3-N-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 56944277
1-methyl-3-N-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine
CID 155613690
5-ethyl-4-N-(3-methylphenyl)pyrimidine-4,6-diamine
CID 80754890
3-ethyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 57350625
4-N-(3-chlorophenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148233
4-N-(3,4-dimethylphenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546235
1-(4-methoxyphenyl)-N-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 661214
4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 79918947
6-N-(4-chlorophenyl)-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148236
N-(3-methylphenyl)quinazolin-4-amine
CID 659954
acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 142993577
4-N-(3-methylphenyl)-6-pyrrolidin-1-ylpyrimidine-4,5-diamine
CID 19137318

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine?
The IUPAC name of 3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine (CID 118516884) is 3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine.
What is the SMILES notation for 3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine?
The canonical SMILES for 3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine is Cc1cccc(Nc2nn(-c3ccccc3)c3ncnc(N)c23)c1.
What is the InChIKey of 3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine?
The InChIKey is UFSQVXZCHABQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c1-12-6-5-7-13(10-12)22-17-15-16(19)20-11-21-18(15)24(23-17)14-8-3-2-4-9-14/h2-11H,1H3,(H,22,23)(H2,19,20,21).
What are the key properties of 3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine?
3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine has a molecular weight of 316.37 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-3,4-diamine is sourced from PubChem (CID 118516884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).