3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine

C16H20Cl2N8O2S — CID 138710567

IUPAC3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1nc(Cl)c2cnc(Nc3cnn(C4CCN(S(C)(=O)=O)CC4)c3Cl)nc21
InChIInChI=1S/C16H20Cl2N8O2S/c1-3-25-15-11(13(17)23-25)8-19-16(22-15)21-12-9-20-26(14(12)18)10-4-6-24(7-5-10)29(2,27)28/h8-10H,3-7H2,1-2H3,(H,19,21,22)
InChIKeyODMGYMYYJAUIRM-UHFFFAOYSA-N
MW459.36 g/mol
LogP2.69
Rot. Bonds5

About 3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine

3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 138710567) has the molecular formula C16H20Cl2N8O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is 3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID138710567
Molecular FormulaC16H20Cl2N8O2S
Molecular Weight459.36 g/mol
Exact Mass458.08
IUPAC Name3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1nc(Cl)c2cnc(Nc3cnn(C4CCN(S(C)(=O)=O)CC4)c3Cl)nc21
InChIInChI=1S/C16H20Cl2N8O2S/c1-3-25-15-11(13(17)23-25)8-19-16(22-15)21-12-9-20-26(14(12)18)10-4-6-24(7-5-10)29(2,27)28/h8-10H,3-7H2,1-2H3,(H,19,21,22)
InChIKeyODMGYMYYJAUIRM-UHFFFAOYSA-N
XLogP2.69
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine (CID 138710567) is 3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine is CCn1nc(Cl)c2cnc(Nc3cnn(C4CCN(S(C)(=O)=O)CC4)c3Cl)nc21.
What is the InChIKey of 3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is ODMGYMYYJAUIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N8O2S/c1-3-25-15-11(13(17)23-25)8-19-16(22-15)21-12-9-20-26(14(12)18)10-4-6-24(7-5-10)29(2,27)28/h8-10H,3-7H2,1-2H3,(H,19,21,22).
What are the key properties of 3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 459.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 138710567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).