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

C25H30N6O2 — CID 154599008

IUPAC2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(O)c2)ncn1
InChIInChI=1S/C25H30N6O2/c1-24-9-10-25(2,30-24)14-17(13-24)31(3)22-8-7-19(28-29-22)18-6-5-16(11-21(18)32)20-12-23(33-4)27-15-26-20/h5-8,11-12,15,17,30,32H,9-10,13-14H2,1-4H3/t17?,24-,25+
InChIKeyDZYMWFZESMEDSA-NPLQWPCOSA-N
MW446.56 g/mol
LogP3.81
Rot. Bonds5

About 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-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]-5-(6-methoxypyrimidin-4-yl)phenol (PubChem CID 154599008) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 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]-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]-5-(6-methoxypyrimidin-4-yl)phenol
PubChem CID154599008
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2ccc(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(O)c2)ncn1
InChIInChI=1S/C25H30N6O2/c1-24-9-10-25(2,30-24)14-17(13-24)31(3)22-8-7-19(28-29-22)18-6-5-16(11-21(18)32)20-12-23(33-4)27-15-26-20/h5-8,11-12,15,17,30,32H,9-10,13-14H2,1-4H3/t17?,24-,25+
InChIKeyDZYMWFZESMEDSA-NPLQWPCOSA-N
XLogP3.81
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.81
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]-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]-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]-5-(6-methoxypyrimidin-4-yl)phenol (CID 154599008) is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-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]-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]-5-(6-methoxypyrimidin-4-yl)phenol is COc1cc(-c2ccc(-c3ccc(N(C)C4C[C@]5(C)CC[C@](C)(C4)N5)nn3)c(O)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]-5-(6-methoxypyrimidin-4-yl)phenol?
The InChIKey is DZYMWFZESMEDSA-NPLQWPCOSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-24-9-10-25(2,30-24)14-17(13-24)31(3)22-8-7-19(28-29-22)18-6-5-16(11-21(18)32)20-12-23(33-4)27-15-26-20/h5-8,11-12,15,17,30,32H,9-10,13-14H2,1-4H3/t17?,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]-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]-5-(6-methoxypyrimidin-4-yl)phenol has a molecular weight of 446.56 g/mol, XLogP of 3.81, 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]-5-(6-methoxypyrimidin-4-yl)phenol is sourced from PubChem (CID 154599008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).