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

C18H22Cl2N8O2S — CID 138710623

IUPAC3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1nc(Cl)c2cnc(Nc3cn(C4CCN(S(=O)(=O)C5CC5)CC4)nc3Cl)nc21
InChIInChI=1S/C18H22Cl2N8O2S/c1-2-27-17-13(15(19)24-27)9-21-18(23-17)22-14-10-28(25-16(14)20)11-5-7-26(8-6-11)31(29,30)12-3-4-12/h9-12H,2-8H2,1H3,(H,21,22,23)
InChIKeyUFOROFMJWKVGFV-UHFFFAOYSA-N
MW485.40 g/mol
LogP3.22
Rot. Bonds6

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

3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 138710623) has the molecular formula C18H22Cl2N8O2S and a molecular weight of 485.40 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID138710623
Molecular FormulaC18H22Cl2N8O2S
Molecular Weight485.40 g/mol
Exact Mass484.10
IUPAC Name3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1nc(Cl)c2cnc(Nc3cn(C4CCN(S(=O)(=O)C5CC5)CC4)nc3Cl)nc21
InChIInChI=1S/C18H22Cl2N8O2S/c1-2-27-17-13(15(19)24-27)9-21-18(23-17)22-14-10-28(25-16(14)20)11-5-7-26(8-6-11)31(29,30)12-3-4-12/h9-12H,2-8H2,1H3,(H,21,22,23)
InChIKeyUFOROFMJWKVGFV-UHFFFAOYSA-N
XLogP3.22
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 53.22
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-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine (CID 138710623) is 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-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-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine is CCn1nc(Cl)c2cnc(Nc3cn(C4CCN(S(=O)(=O)C5CC5)CC4)nc3Cl)nc21.
What is the InChIKey of 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is UFOROFMJWKVGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N8O2S/c1-2-27-17-13(15(19)24-27)9-21-18(23-17)22-14-10-28(25-16(14)20)11-5-7-26(8-6-11)31(29,30)12-3-4-12/h9-12H,2-8H2,1H3,(H,21,22,23).
What are the key properties of 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 485.40 g/mol, XLogP of 3.22, 6 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-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 138710623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).