4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C23H26ClN7 — CID 17017188

IUPAC4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCN(CC)CCNc1nc(Nc2cccc(Cl)c2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C23H26ClN7/c1-3-30(4-2)14-13-25-23-28-21(27-18-10-8-9-17(24)15-18)20-16-26-31(22(20)29-23)19-11-6-5-7-12-19/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,25,27,28,29)
InChIKeyJSCDSNGBVBFIMJ-UHFFFAOYSA-N
MW435.96 g/mol
LogP4.97
Rot. Bonds9

About 4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 17017188) has the molecular formula C23H26ClN7 and a molecular weight of 435.96 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID17017188
Molecular FormulaC23H26ClN7
Molecular Weight435.96 g/mol
Exact Mass435.19
IUPAC Name4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCN(CC)CCNc1nc(Nc2cccc(Cl)c2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C23H26ClN7/c1-3-30(4-2)14-13-25-23-28-21(27-18-10-8-9-17(24)15-18)20-16-26-31(22(20)29-23)19-11-6-5-7-12-19/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,25,27,28,29)
InChIKeyJSCDSNGBVBFIMJ-UHFFFAOYSA-N
XLogP4.97
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 17017188) is 4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CCN(CC)CCNc1nc(Nc2cccc(Cl)c2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is JSCDSNGBVBFIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7/c1-3-30(4-2)14-13-25-23-28-21(27-18-10-8-9-17(24)15-18)20-16-26-31(22(20)29-23)19-11-6-5-7-12-19/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,25,27,28,29).
What are the key properties of 4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 435.96 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 17017188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).