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

C18H22Cl2N8O — CID 138710622

IUPAC3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1nc(Cl)c2cnc(Nc3cnn(C4CCN(C5COC5)CC4)c3Cl)nc21
InChIInChI=1S/C18H22Cl2N8O/c1-2-27-17-13(15(19)25-27)7-21-18(24-17)23-14-8-22-28(16(14)20)11-3-5-26(6-4-11)12-9-29-10-12/h7-8,11-12H,2-6,9-10H2,1H3,(H,21,23,24)
InChIKeyNOBUOHAEFJIWPH-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.13
Rot. Bonds5

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

3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 138710622) has the molecular formula C18H22Cl2N8O and a molecular weight of 437.34 g/mol. Its IUPAC name is 3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-ethylpyrazolo[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-ethylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID138710622
Molecular FormulaC18H22Cl2N8O
Molecular Weight437.34 g/mol
Exact Mass436.13
IUPAC Name3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCn1nc(Cl)c2cnc(Nc3cnn(C4CCN(C5COC5)CC4)c3Cl)nc21
InChIInChI=1S/C18H22Cl2N8O/c1-2-27-17-13(15(19)25-27)7-21-18(24-17)23-14-8-22-28(16(14)20)11-3-5-26(6-4-11)12-9-29-10-12/h7-8,11-12H,2-6,9-10H2,1H3,(H,21,23,24)
InChIKeyNOBUOHAEFJIWPH-UHFFFAOYSA-N
XLogP3.13
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ethylpyrazolo[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-ethylpyrazolo[3,4-d]pyrimidin-6-amine (CID 138710622) is 3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-ethylpyrazolo[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-ethylpyrazolo[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-ethylpyrazolo[3,4-d]pyrimidin-6-amine is CCn1nc(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-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is NOBUOHAEFJIWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N8O/c1-2-27-17-13(15(19)25-27)7-21-18(24-17)23-14-8-22-28(16(14)20)11-3-5-26(6-4-11)12-9-29-10-12/h7-8,11-12H,2-6,9-10H2,1H3,(H,21,23,24).
What are the key properties of 3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine?
3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-ethylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 437.34 g/mol, XLogP of 3.13, 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-ethylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 138710622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).