3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole

C23H28N6O — CID 45488521

IUPAC3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole
SMILESCc1cc(-c2cnc(N3CCCC3)nc2C2CCN(Cc3cccnc3)CC2)on1
InChIInChI=1S/C23H28N6O/c1-17-13-21(30-27-17)20-15-25-23(29-9-2-3-10-29)26-22(20)19-6-11-28(12-7-19)16-18-5-4-8-24-14-18/h4-5,8,13-15,19H,2-3,6-7,9-12,16H2,1H3
InChIKeyAWRUPQZIBUUQGC-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.81
Rot. Bonds5

About 3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole

3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole (PubChem CID 45488521) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole
PubChem CID45488521
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole
SMILESCc1cc(-c2cnc(N3CCCC3)nc2C2CCN(Cc3cccnc3)CC2)on1
InChIInChI=1S/C23H28N6O/c1-17-13-21(30-27-17)20-15-25-23(29-9-2-3-10-29)26-22(20)19-6-11-28(12-7-19)16-18-5-4-8-24-14-18/h4-5,8,13-15,19H,2-3,6-7,9-12,16H2,1H3
InChIKeyAWRUPQZIBUUQGC-UHFFFAOYSA-N
XLogP3.81
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole (CID 45488521) is 3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole is Cc1cc(-c2cnc(N3CCCC3)nc2C2CCN(Cc3cccnc3)CC2)on1.
What is the InChIKey of 3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole?
The InChIKey is AWRUPQZIBUUQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-17-13-21(30-27-17)20-15-25-23(29-9-2-3-10-29)26-22(20)19-6-11-28(12-7-19)16-18-5-4-8-24-14-18/h4-5,8,13-15,19H,2-3,6-7,9-12,16H2,1H3.
What are the key properties of 3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole?
3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole has a molecular weight of 404.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-pyrrolidin-1-ylpyrimidin-5-yl]-1,2-oxazole is sourced from PubChem (CID 45488521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).