methyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate

C20H20ClN5O2 — CID 139344814

IUPACmethyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1CC12CCCN(c1ccnc(-c3cnc4ccc(Cl)cn34)n1)C2
InChIInChI=1S/C20H20ClN5O2/c1-28-19(27)14-9-20(14)6-2-8-25(12-20)17-5-7-22-18(24-17)15-10-23-16-4-3-13(21)11-26(15)16/h3-5,7,10-11,14H,2,6,8-9,12H2,1H3
InChIKeyXWMXETARLFAATF-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.22
Rot. Bonds3

About methyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate

methyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate (PubChem CID 139344814) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is methyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate
PubChem CID139344814
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Namemethyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1CC12CCCN(c1ccnc(-c3cnc4ccc(Cl)cn34)n1)C2
InChIInChI=1S/C20H20ClN5O2/c1-28-19(27)14-9-20(14)6-2-8-25(12-20)17-5-7-22-18(24-17)15-10-23-16-4-3-13(21)11-26(15)16/h3-5,7,10-11,14H,2,6,8-9,12H2,1H3
InChIKeyXWMXETARLFAATF-UHFFFAOYSA-N
XLogP3.22
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate (CID 139344814) is methyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate is COC(=O)C1CC12CCCN(c1ccnc(-c3cnc4ccc(Cl)cn34)n1)C2.
What is the InChIKey of methyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is XWMXETARLFAATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-28-19(27)14-9-20(14)6-2-8-25(12-20)17-5-7-22-18(24-17)15-10-23-16-4-3-13(21)11-26(15)16/h3-5,7,10-11,14H,2,6,8-9,12H2,1H3.
What are the key properties of methyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate?
methyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 397.87 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 139344814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).