amino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol

C21H22FN5O2 — CID 126549819

IUPACamino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol
SMILESCOc1ccc(C2(Nc3ccc(-c4cc(C(N)O)ccc4F)nn3)CCC2)nc1
InChIInChI=1S/C21H22FN5O2/c1-29-14-4-7-18(24-12-14)21(9-2-10-21)25-19-8-6-17(26-27-19)15-11-13(20(23)28)3-5-16(15)22/h3-8,11-12,20,28H,2,9-10,23H2,1H3,(H,25,27)
InChIKeyXCANOYFEQDHNAF-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.13
Rot. Bonds6

About amino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol

amino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol (PubChem CID 126549819) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is amino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol.

Molecular Properties

Compound Nameamino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol
PubChem CID126549819
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Nameamino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol
SMILESCOc1ccc(C2(Nc3ccc(-c4cc(C(N)O)ccc4F)nn3)CCC2)nc1
InChIInChI=1S/C21H22FN5O2/c1-29-14-4-7-18(24-12-14)21(9-2-10-21)25-19-8-6-17(26-27-19)15-11-13(20(23)28)3-5-16(15)22/h3-8,11-12,20,28H,2,9-10,23H2,1H3,(H,25,27)
InChIKeyXCANOYFEQDHNAF-UHFFFAOYSA-N
XLogP3.13
TPSA106.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol?
The IUPAC name of amino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol (CID 126549819) is amino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol.
What is the SMILES notation for amino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol?
The canonical SMILES for amino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol is COc1ccc(C2(Nc3ccc(-c4cc(C(N)O)ccc4F)nn3)CCC2)nc1.
What is the InChIKey of amino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol?
The InChIKey is XCANOYFEQDHNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-29-14-4-7-18(24-12-14)21(9-2-10-21)25-19-8-6-17(26-27-19)15-11-13(20(23)28)3-5-16(15)22/h3-8,11-12,20,28H,2,9-10,23H2,1H3,(H,25,27).
What are the key properties of amino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol?
amino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol has a molecular weight of 395.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-fluoro-3-[6-[[1-(5-methoxy-2-pyridinyl)cyclobutyl]amino]pyridazin-3-yl]phenyl]methanol is sourced from PubChem (CID 126549819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).