1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol

C25H28FN7O2 — CID 71543324

IUPAC1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol
SMILESCCc1cc(Nc2ncc(F)c(-c3cnc4cccnn34)n2)cc(OCCN2CCC(O)CC2)c1
InChIInChI=1S/C25H28FN7O2/c1-2-17-12-18(14-20(13-17)35-11-10-32-8-5-19(34)6-9-32)30-25-28-15-21(26)24(31-25)22-16-27-23-4-3-7-29-33(22)23/h3-4,7,12-16,19,34H,2,5-6,8-11H2,1H3,(H,28,30,31)
InChIKeyVZWXALUQDOYOJQ-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.47
Rot. Bonds8

About 1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol

1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol (PubChem CID 71543324) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol
PubChem CID71543324
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC Name1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol
SMILESCCc1cc(Nc2ncc(F)c(-c3cnc4cccnn34)n2)cc(OCCN2CCC(O)CC2)c1
InChIInChI=1S/C25H28FN7O2/c1-2-17-12-18(14-20(13-17)35-11-10-32-8-5-19(34)6-9-32)30-25-28-15-21(26)24(31-25)22-16-27-23-4-3-7-29-33(22)23/h3-4,7,12-16,19,34H,2,5-6,8-11H2,1H3,(H,28,30,31)
InChIKeyVZWXALUQDOYOJQ-UHFFFAOYSA-N
XLogP3.47
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol?
The IUPAC name of 1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol (CID 71543324) is 1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol?
The canonical SMILES for 1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol is CCc1cc(Nc2ncc(F)c(-c3cnc4cccnn34)n2)cc(OCCN2CCC(O)CC2)c1.
What is the InChIKey of 1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol?
The InChIKey is VZWXALUQDOYOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-2-17-12-18(14-20(13-17)35-11-10-32-8-5-19(34)6-9-32)30-25-28-15-21(26)24(31-25)22-16-27-23-4-3-7-29-33(22)23/h3-4,7,12-16,19,34H,2,5-6,8-11H2,1H3,(H,28,30,31).
What are the key properties of 1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol?
1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol has a molecular weight of 477.54 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-ethyl-5-[(5-fluoro-4-imidazo[1,2-b]pyridazin-3-ylpyrimidin-2-yl)amino]phenoxy]ethyl]piperidin-4-ol is sourced from PubChem (CID 71543324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).