N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

C25H28N6 — CID 17016957

IUPACN-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(Nc2nc(N3CCCC(C)C3)nc3c2cnn3-c2ccccc2)cc1C
InChIInChI=1S/C25H28N6/c1-17-8-7-13-30(16-17)25-28-23(27-20-12-11-18(2)19(3)14-20)22-15-26-31(24(22)29-25)21-9-5-4-6-10-21/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3,(H,27,28,29)
InChIKeyFEQUNBPMLGHZFD-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.41
Rot. Bonds4

About N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 17016957) has the molecular formula C25H28N6 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID17016957
Molecular FormulaC25H28N6
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC NameN-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(Nc2nc(N3CCCC(C)C3)nc3c2cnn3-c2ccccc2)cc1C
InChIInChI=1S/C25H28N6/c1-17-8-7-13-30(16-17)25-28-23(27-20-12-11-18(2)19(3)14-20)22-15-26-31(24(22)29-25)21-9-5-4-6-10-21/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3,(H,27,28,29)
InChIKeyFEQUNBPMLGHZFD-UHFFFAOYSA-N
XLogP5.41
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 17016957) is N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(Nc2nc(N3CCCC(C)C3)nc3c2cnn3-c2ccccc2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FEQUNBPMLGHZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6/c1-17-8-7-13-30(16-17)25-28-23(27-20-12-11-18(2)19(3)14-20)22-15-26-31(24(22)29-25)21-9-5-4-6-10-21/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3,(H,27,28,29).
What are the key properties of N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 412.54 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 17016957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).