4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C25H30N6 — CID 17016959

IUPAC4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCCN(CCC)c1nc(Nc2ccc(C)c(C)c2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C25H30N6/c1-5-14-30(15-6-2)25-28-23(27-20-13-12-18(3)19(4)16-20)22-17-26-31(24(22)29-25)21-10-8-7-9-11-21/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,27,28,29)
InChIKeyXIDKMXQKYZIEBC-UHFFFAOYSA-N
MW414.56 g/mol
LogP5.80
Rot. Bonds8

About 4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 17016959) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID17016959
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCCN(CCC)c1nc(Nc2ccc(C)c(C)c2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C25H30N6/c1-5-14-30(15-6-2)25-28-23(27-20-13-12-18(3)19(4)16-20)22-17-26-31(24(22)29-25)21-10-8-7-9-11-21/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,27,28,29)
InChIKeyXIDKMXQKYZIEBC-UHFFFAOYSA-N
XLogP5.80
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 17016959) is 4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CCCN(CCC)c1nc(Nc2ccc(C)c(C)c2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is XIDKMXQKYZIEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6/c1-5-14-30(15-6-2)25-28-23(27-20-13-12-18(3)19(4)16-20)22-17-26-31(24(22)29-25)21-10-8-7-9-11-21/h7-13,16-17H,5-6,14-15H2,1-4H3,(H,27,28,29).
What are the key properties of 4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 414.56 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethylphenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 17016959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).