2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine

C20H17FN6O — CID 142800600

IUPAC2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine
SMILESNc1ccnc(Oc2c(C3CCC3)ccc(-c3cc4c(nn3)CC=N4)c2F)n1
InChIInChI=1S/C20H17FN6O/c21-18-13(15-10-16-14(26-27-15)6-8-23-16)5-4-12(11-2-1-3-11)19(18)28-20-24-9-7-17(22)25-20/h4-5,7-11H,1-3,6H2,(H2,22,24,25)
InChIKeyQWAURJQDAXSIIX-UHFFFAOYSA-N
MW376.40 g/mol
LogP3.97
Rot. Bonds4

About 2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine

2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine (PubChem CID 142800600) has the molecular formula C20H17FN6O and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine
PubChem CID142800600
Molecular FormulaC20H17FN6O
Molecular Weight376.40 g/mol
Exact Mass376.14
IUPAC Name2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine
SMILESNc1ccnc(Oc2c(C3CCC3)ccc(-c3cc4c(nn3)CC=N4)c2F)n1
InChIInChI=1S/C20H17FN6O/c21-18-13(15-10-16-14(26-27-15)6-8-23-16)5-4-12(11-2-1-3-11)19(18)28-20-24-9-7-17(22)25-20/h4-5,7-11H,1-3,6H2,(H2,22,24,25)
InChIKeyQWAURJQDAXSIIX-UHFFFAOYSA-N
XLogP3.97
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine?
The IUPAC name of 2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine (CID 142800600) is 2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine.
What is the SMILES notation for 2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine?
The canonical SMILES for 2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine is Nc1ccnc(Oc2c(C3CCC3)ccc(-c3cc4c(nn3)CC=N4)c2F)n1.
What is the InChIKey of 2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine?
The InChIKey is QWAURJQDAXSIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O/c21-18-13(15-10-16-14(26-27-15)6-8-23-16)5-4-12(11-2-1-3-11)19(18)28-20-24-9-7-17(22)25-20/h4-5,7-11H,1-3,6H2,(H2,22,24,25).
What are the key properties of 2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine?
2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine has a molecular weight of 376.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclobutyl-2-fluoro-3-(7H-pyrrolo[3,2-c]pyridazin-3-yl)phenoxy]pyrimidin-4-amine is sourced from PubChem (CID 142800600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).