(3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol

C20H22ClN7O2 — CID 171659592

IUPAC(3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol
SMILESO[C@@H]1COCC/C1=N\c1ncc(Cl)c(-c2cnn3nc(C4CCNCC4)ccc23)n1
InChIInChI=1S/C20H22ClN7O2/c21-14-10-23-20(25-16-5-8-30-11-18(16)29)26-19(14)13-9-24-28-17(13)2-1-15(27-28)12-3-6-22-7-4-12/h1-2,9-10,12,18,22,29H,3-8,11H2/b25-16+/t18-/m1/s1
InChIKeyWPWJVGLWHUWZSN-OAKZWBAKSA-N
MW427.90 g/mol
LogP2.16
Rot. Bonds3

About (3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol

(3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol (PubChem CID 171659592) has the molecular formula C20H22ClN7O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is (3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol.

Molecular Properties

Compound Name(3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol
PubChem CID171659592
Molecular FormulaC20H22ClN7O2
Molecular Weight427.90 g/mol
Exact Mass427.15
IUPAC Name(3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol
SMILESO[C@@H]1COCC/C1=N\c1ncc(Cl)c(-c2cnn3nc(C4CCNCC4)ccc23)n1
InChIInChI=1S/C20H22ClN7O2/c21-14-10-23-20(25-16-5-8-30-11-18(16)29)26-19(14)13-9-24-28-17(13)2-1-15(27-28)12-3-6-22-7-4-12/h1-2,9-10,12,18,22,29H,3-8,11H2/b25-16+/t18-/m1/s1
InChIKeyWPWJVGLWHUWZSN-OAKZWBAKSA-N
XLogP2.16
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol?
The IUPAC name of (3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol (CID 171659592) is (3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol.
What is the SMILES notation for (3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol?
The canonical SMILES for (3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol is O[C@@H]1COCC/C1=N\c1ncc(Cl)c(-c2cnn3nc(C4CCNCC4)ccc23)n1.
What is the InChIKey of (3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol?
The InChIKey is WPWJVGLWHUWZSN-OAKZWBAKSA-N. The full InChI is InChI=1S/C20H22ClN7O2/c21-14-10-23-20(25-16-5-8-30-11-18(16)29)26-19(14)13-9-24-28-17(13)2-1-15(27-28)12-3-6-22-7-4-12/h1-2,9-10,12,18,22,29H,3-8,11H2/b25-16+/t18-/m1/s1.
What are the key properties of (3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol?
(3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol has a molecular weight of 427.90 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-4-[5-chloro-4-(6-piperidin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]iminooxan-3-ol is sourced from PubChem (CID 171659592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).