3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C24H26Cl2N8 — CID 44562723

IUPAC3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCN1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1
InChIInChI=1S/C24H26Cl2N8/c1-32-10-12-33(13-11-32)14-15-34-23-18(16-27-24(30-23)28-17-6-3-2-4-7-17)22(31-34)29-21-19(25)8-5-9-20(21)26/h2-9,16H,10-15H2,1H3,(H,29,31)(H,27,28,30)
InChIKeyWIDBVENAQSOJEN-UHFFFAOYSA-N
MW497.43 g/mol
LogP4.87
Rot. Bonds7

About 3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 44562723) has the molecular formula C24H26Cl2N8 and a molecular weight of 497.43 g/mol. Its IUPAC name is 3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID44562723
Molecular FormulaC24H26Cl2N8
Molecular Weight497.43 g/mol
Exact Mass496.17
IUPAC Name3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCN1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1
InChIInChI=1S/C24H26Cl2N8/c1-32-10-12-33(13-11-32)14-15-34-23-18(16-27-24(30-23)28-17-6-3-2-4-7-17)22(31-34)29-21-19(25)8-5-9-20(21)26/h2-9,16H,10-15H2,1H3,(H,29,31)(H,27,28,30)
InChIKeyWIDBVENAQSOJEN-UHFFFAOYSA-N
XLogP4.87
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 44562723) is 3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is CN1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1.
What is the InChIKey of 3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is WIDBVENAQSOJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N8/c1-32-10-12-33(13-11-32)14-15-34-23-18(16-27-24(30-23)28-17-6-3-2-4-7-17)22(31-34)29-21-19(25)8-5-9-20(21)26/h2-9,16H,10-15H2,1H3,(H,29,31)(H,27,28,30).
What are the key properties of 3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 497.43 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-dichlorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 44562723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).