4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine

C17H20ClN7 — CID 42668108

IUPAC4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCN1CCN(c2nc(-c3ccc(Cl)cc3)c3c(N)n(C)nc3n2)CC1
InChIInChI=1S/C17H20ClN7/c1-23-7-9-25(10-8-23)17-20-14(11-3-5-12(18)6-4-11)13-15(19)24(2)22-16(13)21-17/h3-6H,7-10,19H2,1-2H3
InChIKeyXNWSKQIHTMCANU-UHFFFAOYSA-N
MW357.85 g/mol
LogP2.02
Rot. Bonds2

About 4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine

4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42668108) has the molecular formula C17H20ClN7 and a molecular weight of 357.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42668108
Molecular FormulaC17H20ClN7
Molecular Weight357.85 g/mol
Exact Mass357.15
IUPAC Name4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCN1CCN(c2nc(-c3ccc(Cl)cc3)c3c(N)n(C)nc3n2)CC1
InChIInChI=1S/C17H20ClN7/c1-23-7-9-25(10-8-23)17-20-14(11-3-5-12(18)6-4-11)13-15(19)24(2)22-16(13)21-17/h3-6H,7-10,19H2,1-2H3
InChIKeyXNWSKQIHTMCANU-UHFFFAOYSA-N
XLogP2.02
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42668108) is 4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is CN1CCN(c2nc(-c3ccc(Cl)cc3)c3c(N)n(C)nc3n2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is XNWSKQIHTMCANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7/c1-23-7-9-25(10-8-23)17-20-14(11-3-5-12(18)6-4-11)13-15(19)24(2)22-16(13)21-17/h3-6H,7-10,19H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 357.85 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42668108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).