3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C16H15ClN6 — CID 135998453

IUPAC3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C16H15ClN6/c1-8(2)23-16-13(15(18)19-7-20-16)14(22-23)12-6-9-10(17)4-3-5-11(9)21-12/h3-8,21H,1-2H3,(H2,18,19,20)
InChIKeyXVLBYYUDKFJBBH-UHFFFAOYSA-N
MW326.79 g/mol
LogP3.79
Rot. Bonds2

About 3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 135998453) has the molecular formula C16H15ClN6 and a molecular weight of 326.79 g/mol. Its IUPAC name is 3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID135998453
Molecular FormulaC16H15ClN6
Molecular Weight326.79 g/mol
Exact Mass326.10
IUPAC Name3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21
InChIInChI=1S/C16H15ClN6/c1-8(2)23-16-13(15(18)19-7-20-16)14(22-23)12-6-9-10(17)4-3-5-11(9)21-12/h3-8,21H,1-2H3,(H2,18,19,20)
InChIKeyXVLBYYUDKFJBBH-UHFFFAOYSA-N
XLogP3.79
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 135998453) is 3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21.
What is the InChIKey of 3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XVLBYYUDKFJBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6/c1-8(2)23-16-13(15(18)19-7-20-16)14(22-23)12-6-9-10(17)4-3-5-11(9)21-12/h3-8,21H,1-2H3,(H2,18,19,20).
What are the key properties of 3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 326.79 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1H-indol-2-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 135998453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).