1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone

C17H20Cl2N8O — CID 138711090

IUPAC1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCCn1nc(Cl)c2cnc(Nc3cn(C4CCN(C(C)=O)CC4)nc3Cl)nc21
InChIInChI=1S/C17H20Cl2N8O/c1-3-26-16-12(14(18)23-26)8-20-17(22-16)21-13-9-27(24-15(13)19)11-4-6-25(7-5-11)10(2)28/h8-9,11H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyASIZZHXCHXVHGG-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.28
Rot. Bonds4

About 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 138711090) has the molecular formula C17H20Cl2N8O and a molecular weight of 423.31 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID138711090
Molecular FormulaC17H20Cl2N8O
Molecular Weight423.31 g/mol
Exact Mass422.11
IUPAC Name1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCCn1nc(Cl)c2cnc(Nc3cn(C4CCN(C(C)=O)CC4)nc3Cl)nc21
InChIInChI=1S/C17H20Cl2N8O/c1-3-26-16-12(14(18)23-26)8-20-17(22-16)21-13-9-27(24-15(13)19)11-4-6-25(7-5-11)10(2)28/h8-9,11H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyASIZZHXCHXVHGG-UHFFFAOYSA-N
XLogP3.28
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 138711090) is 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone is CCn1nc(Cl)c2cnc(Nc3cn(C4CCN(C(C)=O)CC4)nc3Cl)nc21.
What is the InChIKey of 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is ASIZZHXCHXVHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N8O/c1-3-26-16-12(14(18)23-26)8-20-17(22-16)21-13-9-27(24-15(13)19)11-4-6-25(7-5-11)10(2)28/h8-9,11H,3-7H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 423.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 138711090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).