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

C17H20Cl2N8O2S — CID 138710621

IUPAC3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)N1CCC(n2cc(Nc3ncc4c(Cl)nn(C5CC5)c4n3)c(Cl)n2)CC1
InChIInChI=1S/C17H20Cl2N8O2S/c1-30(28,29)25-6-4-10(5-7-25)26-9-13(15(19)23-26)21-17-20-8-12-14(18)24-27(11-2-3-11)16(12)22-17/h8-11H,2-7H2,1H3,(H,20,21,22)
InChIKeyCLDRJXZSJPAEPE-UHFFFAOYSA-N
MW471.37 g/mol
LogP3.00
Rot. Bonds5

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

3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 138710621) has the molecular formula C17H20Cl2N8O2S and a molecular weight of 471.37 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID138710621
Molecular FormulaC17H20Cl2N8O2S
Molecular Weight471.37 g/mol
Exact Mass470.08
IUPAC Name3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)N1CCC(n2cc(Nc3ncc4c(Cl)nn(C5CC5)c4n3)c(Cl)n2)CC1
InChIInChI=1S/C17H20Cl2N8O2S/c1-30(28,29)25-6-4-10(5-7-25)26-9-13(15(19)23-26)21-17-20-8-12-14(18)24-27(11-2-3-11)16(12)22-17/h8-11H,2-7H2,1H3,(H,20,21,22)
InChIKeyCLDRJXZSJPAEPE-UHFFFAOYSA-N
XLogP3.00
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 53.00
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-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine (CID 138710621) is 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine is CS(=O)(=O)N1CCC(n2cc(Nc3ncc4c(Cl)nn(C5CC5)c4n3)c(Cl)n2)CC1.
What is the InChIKey of 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is CLDRJXZSJPAEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N8O2S/c1-30(28,29)25-6-4-10(5-7-25)26-9-13(15(19)23-26)21-17-20-8-12-14(18)24-27(11-2-3-11)16(12)22-17/h8-11H,2-7H2,1H3,(H,20,21,22).
What are the key properties of 3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine?
3-chloro-N-[3-chloro-1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 471.37 g/mol, XLogP of 3.00, 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-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 138710621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).