3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine

C17H22Cl2N8O2S — CID 142603048

IUPAC3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1nc(Cl)c2cnc(Nc3cn(C4CCCN(S(C)(=O)=O)CC4)nc3Cl)nc21
InChIInChI=1S/C17H22Cl2N8O2S/c1-3-26-16-12(14(18)23-26)9-20-17(22-16)21-13-10-27(24-15(13)19)11-5-4-7-25(8-6-11)30(2,28)29/h9-11H,3-8H2,1-2H3,(H,20,21,22)
InChIKeyZNAIYGFGYULGDM-UHFFFAOYSA-N
MW473.39 g/mol
LogP3.08
Rot. Bonds5

About 3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine

3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 142603048) has the molecular formula C17H22Cl2N8O2S and a molecular weight of 473.39 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID142603048
Molecular FormulaC17H22Cl2N8O2S
Molecular Weight473.39 g/mol
Exact Mass472.10
IUPAC Name3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1nc(Cl)c2cnc(Nc3cn(C4CCCN(S(C)(=O)=O)CC4)nc3Cl)nc21
InChIInChI=1S/C17H22Cl2N8O2S/c1-3-26-16-12(14(18)23-26)9-20-17(22-16)21-13-10-27(24-15(13)19)11-5-4-7-25(8-6-11)30(2,28)29/h9-11H,3-8H2,1-2H3,(H,20,21,22)
InChIKeyZNAIYGFGYULGDM-UHFFFAOYSA-N
XLogP3.08
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine (CID 142603048) is 3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine is CCn1nc(Cl)c2cnc(Nc3cn(C4CCCN(S(C)(=O)=O)CC4)nc3Cl)nc21.
What is the InChIKey of 3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is ZNAIYGFGYULGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N8O2S/c1-3-26-16-12(14(18)23-26)9-20-17(22-16)21-13-10-27(24-15(13)19)11-5-4-7-25(8-6-11)30(2,28)29/h9-11H,3-8H2,1-2H3,(H,20,21,22).
What are the key properties of 3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 473.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 142603048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).