2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine

C22H31N7 — CID 42807822

IUPAC2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCC(C)N1CCN(c2nc(-c3ccccc3)c3c(N)n(C(C)(C)C)nc3n2)CC1
InChIInChI=1S/C22H31N7/c1-15(2)27-11-13-28(14-12-27)21-24-18(16-9-7-6-8-10-16)17-19(23)29(22(3,4)5)26-20(17)25-21/h6-10,15H,11-14,23H2,1-5H3
InChIKeyHKTGWLCOVFFFPY-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.36
Rot. Bonds3

About 2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine

2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42807822) has the molecular formula C22H31N7 and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42807822
Molecular FormulaC22H31N7
Molecular Weight393.54 g/mol
Exact Mass393.26
IUPAC Name2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCC(C)N1CCN(c2nc(-c3ccccc3)c3c(N)n(C(C)(C)C)nc3n2)CC1
InChIInChI=1S/C22H31N7/c1-15(2)27-11-13-28(14-12-27)21-24-18(16-9-7-6-8-10-16)17-19(23)29(22(3,4)5)26-20(17)25-21/h6-10,15H,11-14,23H2,1-5H3
InChIKeyHKTGWLCOVFFFPY-UHFFFAOYSA-N
XLogP3.36
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42807822) is 2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is CC(C)N1CCN(c2nc(-c3ccccc3)c3c(N)n(C(C)(C)C)nc3n2)CC1.
What is the InChIKey of 2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is HKTGWLCOVFFFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7/c1-15(2)27-11-13-28(14-12-27)21-24-18(16-9-7-6-8-10-16)17-19(23)29(22(3,4)5)26-20(17)25-21/h6-10,15H,11-14,23H2,1-5H3.
What are the key properties of 2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine?
2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 393.54 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-phenyl-6-(4-propan-2-ylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42807822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).