1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C20H26Cl2N8O — CID 138710619

IUPAC1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCn1nc(Cl)c2cnc(Nc3cn(C4CCN(C(=O)C(C)(C)C)CC4)nc3Cl)nc21
InChIInChI=1S/C20H26Cl2N8O/c1-5-29-17-13(15(21)26-29)10-23-19(25-17)24-14-11-30(27-16(14)22)12-6-8-28(9-7-12)18(31)20(2,3)4/h10-12H,5-9H2,1-4H3,(H,23,24,25)
InChIKeyXVKCCJKHGNJZIQ-UHFFFAOYSA-N
MW465.39 g/mol
LogP4.30
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]-2,2-dimethylpropan-1-one

1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 138710619) has the molecular formula C20H26Cl2N8O and a molecular weight of 465.39 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]-2,2-dimethylpropan-1-one.

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]-2,2-dimethylpropan-1-one
PubChem CID138710619
Molecular FormulaC20H26Cl2N8O
Molecular Weight465.39 g/mol
Exact Mass464.16
IUPAC Name1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCCn1nc(Cl)c2cnc(Nc3cn(C4CCN(C(=O)C(C)(C)C)CC4)nc3Cl)nc21
InChIInChI=1S/C20H26Cl2N8O/c1-5-29-17-13(15(21)26-29)10-23-19(25-17)24-14-11-30(27-16(14)22)12-6-8-28(9-7-12)18(31)20(2,3)4/h10-12H,5-9H2,1-4H3,(H,23,24,25)
InChIKeyXVKCCJKHGNJZIQ-UHFFFAOYSA-N
XLogP4.30
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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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]-2,2-dimethylpropan-1-one?
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]-2,2-dimethylpropan-1-one (CID 138710619) is 1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
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]-2,2-dimethylpropan-1-one?
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]-2,2-dimethylpropan-1-one is CCn1nc(Cl)c2cnc(Nc3cn(C4CCN(C(=O)C(C)(C)C)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]-2,2-dimethylpropan-1-one?
The InChIKey is XVKCCJKHGNJZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N8O/c1-5-29-17-13(15(21)26-29)10-23-19(25-17)24-14-11-30(27-16(14)22)12-6-8-28(9-7-12)18(31)20(2,3)4/h10-12H,5-9H2,1-4H3,(H,23,24,25).
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]-2,2-dimethylpropan-1-one?
1-[4-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 465.39 g/mol, XLogP of 4.30, 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 138710619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).