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

C23H24Cl2N8O — CID 44562724

IUPAC3-N-(2,6-dichlorophenyl)-1-[2-(4-hydroxypiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESON1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1
InChIInChI=1S/C23H24Cl2N8O/c24-18-7-4-8-19(25)20(18)28-21-17-15-26-23(27-16-5-2-1-3-6-16)29-22(17)33(30-21)14-11-31-9-12-32(34)13-10-31/h1-8,15,34H,9-14H2,(H,28,30)(H,26,27,29)
InChIKeyUBSGMEAIJQLDHM-UHFFFAOYSA-N
MW499.41 g/mol
LogP4.63
Rot. Bonds7

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

3-N-(2,6-dichlorophenyl)-1-[2-(4-hydroxypiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 44562724) has the molecular formula C23H24Cl2N8O and a molecular weight of 499.41 g/mol. Its IUPAC name is 3-N-(2,6-dichlorophenyl)-1-[2-(4-hydroxypiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name3-N-(2,6-dichlorophenyl)-1-[2-(4-hydroxypiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID44562724
Molecular FormulaC23H24Cl2N8O
Molecular Weight499.41 g/mol
Exact Mass498.15
IUPAC Name3-N-(2,6-dichlorophenyl)-1-[2-(4-hydroxypiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESON1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1
InChIInChI=1S/C23H24Cl2N8O/c24-18-7-4-8-19(25)20(18)28-21-17-15-26-23(27-16-5-2-1-3-6-16)29-22(17)33(30-21)14-11-31-9-12-32(34)13-10-31/h1-8,15,34H,9-14H2,(H,28,30)(H,26,27,29)
InChIKeyUBSGMEAIJQLDHM-UHFFFAOYSA-N
XLogP4.63
TPSA94.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-dichlorophenyl)-1-[2-(4-hydroxypiperazin-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-hydroxypiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 44562724) is 3-N-(2,6-dichlorophenyl)-1-[2-(4-hydroxypiperazin-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-hydroxypiperazin-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-hydroxypiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is ON1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1.
What is the InChIKey of 3-N-(2,6-dichlorophenyl)-1-[2-(4-hydroxypiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is UBSGMEAIJQLDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N8O/c24-18-7-4-8-19(25)20(18)28-21-17-15-26-23(27-16-5-2-1-3-6-16)29-22(17)33(30-21)14-11-31-9-12-32(34)13-10-31/h1-8,15,34H,9-14H2,(H,28,30)(H,26,27,29).
What are the key properties of 3-N-(2,6-dichlorophenyl)-1-[2-(4-hydroxypiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
3-N-(2,6-dichlorophenyl)-1-[2-(4-hydroxypiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 499.41 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-dichlorophenyl)-1-[2-(4-hydroxypiperazin-1-yl)ethyl]-6-N-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 44562724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).