[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate

C38H38FN7O3 — CID 86686848

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C4CCNCC4)cn3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C38H38FN7O3/c1-23(47)49-22-30-29(6-5-7-33(30)46-37(48)35-26(20-43-46)16-28(18-31(35)39)38(2,3)4)27-17-32(36-41-14-15-45(36)21-27)44-34-9-8-25(19-42-34)24-10-12-40-13-11-24/h5-9,14-21,24,40H,10-13,22H2,1-4H3,(H,42,44)
InChIKeyKZKKTKSNUSRLQH-UHFFFAOYSA-N
MW659.77 g/mol
LogP6.81
Rot. Bonds7

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate (PubChem CID 86686848) has the molecular formula C38H38FN7O3 and a molecular weight of 659.77 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate
PubChem CID86686848
Molecular FormulaC38H38FN7O3
Molecular Weight659.77 g/mol
Exact Mass659.30
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C4CCNCC4)cn3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C38H38FN7O3/c1-23(47)49-22-30-29(6-5-7-33(30)46-37(48)35-26(20-43-46)16-28(18-31(35)39)38(2,3)4)27-17-32(36-41-14-15-45(36)21-27)44-34-9-8-25(19-42-34)24-10-12-40-13-11-24/h5-9,14-21,24,40H,10-13,22H2,1-4H3,(H,42,44)
InChIKeyKZKKTKSNUSRLQH-UHFFFAOYSA-N
XLogP6.81
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.77
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate (CID 86686848) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(C4CCNCC4)cn3)c3nccn3c2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?
The InChIKey is KZKKTKSNUSRLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN7O3/c1-23(47)49-22-30-29(6-5-7-33(30)46-37(48)35-26(20-43-46)16-28(18-31(35)39)38(2,3)4)27-17-32(36-41-14-15-45(36)21-27)44-34-9-8-25(19-42-34)24-10-12-40-13-11-24/h5-9,14-21,24,40H,10-13,22H2,1-4H3,(H,42,44).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate has a molecular weight of 659.77 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[(5-piperidin-4-yl-2-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]phenyl]methyl acetate is sourced from PubChem (CID 86686848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).