3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine

C18H19Cl2F3N8O — CID 138710707

IUPAC3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESFC(F)(F)Cn1nc(Cl)c2cnc(Nc3cnn(C4CCN(C5COC5)CC4)c3Cl)nc21
InChIInChI=1S/C18H19Cl2F3N8O/c19-14-12-5-24-17(27-16(12)30(28-14)9-18(21,22)23)26-13-6-25-31(15(13)20)10-1-3-29(4-2-10)11-7-32-8-11/h5-6,10-11H,1-4,7-9H2,(H,24,26,27)
InChIKeyHMWHIGQNEMEHOE-UHFFFAOYSA-N
MW491.31 g/mol
LogP3.67
Rot. Bonds5

About 3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine

3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 138710707) has the molecular formula C18H19Cl2F3N8O and a molecular weight of 491.31 g/mol. Its IUPAC name is 3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID138710707
Molecular FormulaC18H19Cl2F3N8O
Molecular Weight491.31 g/mol
Exact Mass490.10
IUPAC Name3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESFC(F)(F)Cn1nc(Cl)c2cnc(Nc3cnn(C4CCN(C5COC5)CC4)c3Cl)nc21
InChIInChI=1S/C18H19Cl2F3N8O/c19-14-12-5-24-17(27-16(12)30(28-14)9-18(21,22)23)26-13-6-25-31(15(13)20)10-1-3-29(4-2-10)11-7-32-8-11/h5-6,10-11H,1-4,7-9H2,(H,24,26,27)
InChIKeyHMWHIGQNEMEHOE-UHFFFAOYSA-N
XLogP3.67
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.31
LogP ≤ 53.67
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-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 138710707) is 3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine is FC(F)(F)Cn1nc(Cl)c2cnc(Nc3cnn(C4CCN(C5COC5)CC4)c3Cl)nc21.
What is the InChIKey of 3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is HMWHIGQNEMEHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2F3N8O/c19-14-12-5-24-17(27-16(12)30(28-14)9-18(21,22)23)26-13-6-25-31(15(13)20)10-1-3-29(4-2-10)11-7-32-8-11/h5-6,10-11H,1-4,7-9H2,(H,24,26,27).
What are the key properties of 3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine?
3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 491.31 g/mol, XLogP of 3.67, 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-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 138710707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).