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

C22H22ClN7 — CID 17017200

IUPACN-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(c2nc(Nc3cccc(Cl)c3)c3cnn(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C22H22ClN7/c1-28-10-12-29(13-11-28)22-26-20(25-17-7-5-6-16(23)14-17)19-15-24-30(21(19)27-22)18-8-3-2-4-9-18/h2-9,14-15H,10-13H2,1H3,(H,25,26,27)
InChIKeyRTERNMDFRVRWDR-UHFFFAOYSA-N
MW419.92 g/mol
LogP3.96
Rot. Bonds4

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

N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 17017200) has the molecular formula C22H22ClN7 and a molecular weight of 419.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID17017200
Molecular FormulaC22H22ClN7
Molecular Weight419.92 g/mol
Exact Mass419.16
IUPAC NameN-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(c2nc(Nc3cccc(Cl)c3)c3cnn(-c4ccccc4)c3n2)CC1
InChIInChI=1S/C22H22ClN7/c1-28-10-12-29(13-11-28)22-26-20(25-17-7-5-6-16(23)14-17)19-15-24-30(21(19)27-22)18-8-3-2-4-9-18/h2-9,14-15H,10-13H2,1H3,(H,25,26,27)
InChIKeyRTERNMDFRVRWDR-UHFFFAOYSA-N
XLogP3.96
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 17017200) is N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is CN1CCN(c2nc(Nc3cccc(Cl)c3)c3cnn(-c4ccccc4)c3n2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RTERNMDFRVRWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7/c1-28-10-12-29(13-11-28)22-26-20(25-17-7-5-6-16(23)14-17)19-15-24-30(21(19)27-22)18-8-3-2-4-9-18/h2-9,14-15H,10-13H2,1H3,(H,25,26,27).
What are the key properties of N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 419.92 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 17017200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).