4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C24H28N6O — CID 17017013

IUPAC4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCOc1ccc(Nc2nc(NCCC(C)C)nc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C24H28N6O/c1-4-31-20-12-10-18(11-13-20)27-22-21-16-26-30(19-8-6-5-7-9-19)23(21)29-24(28-22)25-15-14-17(2)3/h5-13,16-17H,4,14-15H2,1-3H3,(H2,25,27,28,29)
InChIKeyNDGKUJRVSJCQID-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.42
Rot. Bonds9

About 4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 17017013) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID17017013
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCOc1ccc(Nc2nc(NCCC(C)C)nc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C24H28N6O/c1-4-31-20-12-10-18(11-13-20)27-22-21-16-26-30(19-8-6-5-7-9-19)23(21)29-24(28-22)25-15-14-17(2)3/h5-13,16-17H,4,14-15H2,1-3H3,(H2,25,27,28,29)
InChIKeyNDGKUJRVSJCQID-UHFFFAOYSA-N
XLogP5.42
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 17017013) is 4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CCOc1ccc(Nc2nc(NCCC(C)C)nc3c2cnn3-c2ccccc2)cc1.
What is the InChIKey of 4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is NDGKUJRVSJCQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-4-31-20-12-10-18(11-13-20)27-22-21-16-26-30(19-8-6-5-7-9-19)23(21)29-24(28-22)25-15-14-17(2)3/h5-13,16-17H,4,14-15H2,1-3H3,(H2,25,27,28,29).
What are the key properties of 4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 416.53 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-ethoxyphenyl)-6-N-(3-methylbutyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 17017013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).