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

C18H20N6 — CID 129316173

IUPAC1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c2c(N)ncnc21
InChIInChI=1S/C18H20N6/c1-18(2,3)24-17-15(16(19)21-10-22-17)14(23-24)8-11-9-20-13-7-5-4-6-12(11)13/h4-7,9-10,20H,8H2,1-3H3,(H2,19,21,22)
InChIKeyWCMDCDJLTSDNJF-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.24
Rot. Bonds2

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

1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 129316173) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID129316173
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c2c(N)ncnc21
InChIInChI=1S/C18H20N6/c1-18(2,3)24-17-15(16(19)21-10-22-17)14(23-24)8-11-9-20-13-7-5-4-6-12(11)13/h4-7,9-10,20H,8H2,1-3H3,(H2,19,21,22)
InChIKeyWCMDCDJLTSDNJF-UHFFFAOYSA-N
XLogP3.24
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 129316173) is 1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c2c(N)ncnc21.
What is the InChIKey of 1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is WCMDCDJLTSDNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6/c1-18(2,3)24-17-15(16(19)21-10-22-17)14(23-24)8-11-9-20-13-7-5-4-6-12(11)13/h4-7,9-10,20H,8H2,1-3H3,(H2,19,21,22).
What are the key properties of 1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 320.40 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1H-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 129316173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).