1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H17ClN6 — CID 162644332

IUPAC1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(-c2c[nH]c3cc(Cl)ccc23)c2c(N)ncnc21
InChIInChI=1S/C17H17ClN6/c1-17(2,3)24-16-13(15(19)21-8-22-16)14(23-24)11-7-20-12-6-9(18)4-5-10(11)12/h4-8,20H,1-3H3,(H2,19,21,22)
InChIKeyUVFVUEYYIRJKMN-UHFFFAOYSA-N
MW340.82 g/mol
LogP3.97
Rot. Bonds1

About 1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162644332) has the molecular formula C17H17ClN6 and a molecular weight of 340.82 g/mol. Its IUPAC name is 1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID162644332
Molecular FormulaC17H17ClN6
Molecular Weight340.82 g/mol
Exact Mass340.12
IUPAC Name1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(-c2c[nH]c3cc(Cl)ccc23)c2c(N)ncnc21
InChIInChI=1S/C17H17ClN6/c1-17(2,3)24-16-13(15(19)21-8-22-16)14(23-24)11-7-20-12-6-9(18)4-5-10(11)12/h4-8,20H,1-3H3,(H2,19,21,22)
InChIKeyUVFVUEYYIRJKMN-UHFFFAOYSA-N
XLogP3.97
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.82
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 162644332) is 1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)n1nc(-c2c[nH]c3cc(Cl)ccc23)c2c(N)ncnc21.
What is the InChIKey of 1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UVFVUEYYIRJKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6/c1-17(2,3)24-16-13(15(19)21-8-22-16)14(23-24)11-7-20-12-6-9(18)4-5-10(11)12/h4-8,20H,1-3H3,(H2,19,21,22).
What are the key properties of 1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 340.82 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(6-chloro-1H-indol-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162644332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).