5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C23H24N6O2 — CID 58486104

IUPAC5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCN(C)CC5)cn4)c3)c2n1
InChIInChI=1S/C23H24N6O2/c1-16-6-7-20-22(26-16)29(23(30)31-20)15-17-4-3-5-18(12-17)21-24-13-19(14-25-21)28-10-8-27(2)9-11-28/h3-7,12-14H,8-11,15H2,1-2H3
InChIKeyJQMCCHXCRZUYKD-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.56
Rot. Bonds4

About 5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 58486104) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID58486104
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCN(C)CC5)cn4)c3)c2n1
InChIInChI=1S/C23H24N6O2/c1-16-6-7-20-22(26-16)29(23(30)31-20)15-17-4-3-5-18(12-17)21-24-13-19(14-25-21)28-10-8-27(2)9-11-28/h3-7,12-14H,8-11,15H2,1-2H3
InChIKeyJQMCCHXCRZUYKD-UHFFFAOYSA-N
XLogP2.56
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 58486104) is 5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is Cc1ccc2oc(=O)n(Cc3cccc(-c4ncc(N5CCN(C)CC5)cn4)c3)c2n1.
What is the InChIKey of 5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is JQMCCHXCRZUYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-16-6-7-20-22(26-16)29(23(30)31-20)15-17-4-3-5-18(12-17)21-24-13-19(14-25-21)28-10-8-27(2)9-11-28/h3-7,12-14H,8-11,15H2,1-2H3.
What are the key properties of 5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 416.49 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 58486104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).