2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol

C25H29FN6O2 — CID 154598851

IUPAC2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(F)c2)ncn1
InChIInChI=1S/C25H29FN6O2/c1-24-7-8-25(2,31-24)13-16(12-24)32(3)21-6-5-18(29-30-21)23-17(26)9-15(10-20(23)33)19-11-22(34-4)28-14-27-19/h5-6,9-11,14,16,31,33H,7-8,12-13H2,1-4H3/t16?,24-,25+
InChIKeyRDEKQFNNEJNIAH-WTKBLUANSA-N
MW464.55 g/mol
LogP3.95
Rot. Bonds5

About 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol

2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol (PubChem CID 154598851) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
PubChem CID154598851
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(F)c2)ncn1
InChIInChI=1S/C25H29FN6O2/c1-24-7-8-25(2,31-24)13-16(12-24)32(3)21-6-5-18(29-30-21)23-17(26)9-15(10-20(23)33)19-11-22(34-4)28-14-27-19/h5-6,9-11,14,16,31,33H,7-8,12-13H2,1-4H3/t16?,24-,25+
InChIKeyRDEKQFNNEJNIAH-WTKBLUANSA-N
XLogP3.95
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol (CID 154598851) is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol is COc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(F)c2)ncn1.
What is the InChIKey of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
The InChIKey is RDEKQFNNEJNIAH-WTKBLUANSA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-24-7-8-25(2,31-24)13-16(12-24)32(3)21-6-5-18(29-30-21)23-17(26)9-15(10-20(23)33)19-11-22(34-4)28-14-27-19/h5-6,9-11,14,16,31,33H,7-8,12-13H2,1-4H3/t16?,24-,25+.
What are the key properties of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol has a molecular weight of 464.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol is sourced from PubChem (CID 154598851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).