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2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol

C27H32FN5O2 — CID 154987905

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)C5)nn3)c(F)c2)ncn1
InChIInChI=1S/C27H32FN5O2/c1-26-8-5-9-27(2,15-26)14-18(13-26)33(3)23-7-6-20(31-32-23)25-19(28)10-17(11-22(25)34)21-12-24(35-4)30-16-29-21/h6-7,10-12,16,18,34H,5,8-9,13-15H2,1-4H3/t18?,26-,27+
InChIKeyFBOVMOIORLQTNX-YZNDILABSA-N
MW477.58 g/mol
LogP5.64
Rot. Bonds5

About 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol

2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol (PubChem CID 154987905) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
PubChem CID154987905
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)C5)nn3)c(F)c2)ncn1
InChIInChI=1S/C27H32FN5O2/c1-26-8-5-9-27(2,15-26)14-18(13-26)33(3)23-7-6-20(31-32-23)25-19(28)10-17(11-22(25)34)21-12-24(35-4)30-16-29-21/h6-7,10-12,16,18,34H,5,8-9,13-15H2,1-4H3/t18?,26-,27+
InChIKeyFBOVMOIORLQTNX-YZNDILABSA-N
XLogP5.64
TPSA84.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-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-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol (CID 154987905) is 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-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-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol is COc1cc(-c2cc(O)c(-c3ccc(N(C)C4C[C@]5(C)CCC[C@](C)(C4)C5)nn3)c(F)c2)ncn1.
What is the InChIKey of 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
The InChIKey is FBOVMOIORLQTNX-YZNDILABSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-26-8-5-9-27(2,15-26)14-18(13-26)33(3)23-7-6-20(31-32-23)25-19(28)10-17(11-22(25)34)21-12-24(35-4)30-16-29-21/h6-7,10-12,16,18,34H,5,8-9,13-15H2,1-4H3/t18?,26-,27+.
What are the key properties of 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol has a molecular weight of 477.58 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyrimidin-4-yl)phenol is sourced from PubChem (CID 154987905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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