3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one

C25H24N6O2 — CID 54584194

IUPAC3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3ncc(-c4cc5ccccc5o4)cn3)C2)c2ncccc21
InChIInChI=1S/C25H24N6O2/c1-2-30-20-9-5-11-26-23(20)31(25(30)32)19-8-6-12-29(16-19)24-27-14-18(15-28-24)22-13-17-7-3-4-10-21(17)33-22/h3-5,7,9-11,13-15,19H,2,6,8,12,16H2,1H3/t19-/m0/s1
InChIKeyYMEYKMCREDIQJP-IBGZPJMESA-N
MW440.51 g/mol
LogP4.26
Rot. Bonds4

About 3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one

3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one (PubChem CID 54584194) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one
PubChem CID54584194
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3ncc(-c4cc5ccccc5o4)cn3)C2)c2ncccc21
InChIInChI=1S/C25H24N6O2/c1-2-30-20-9-5-11-26-23(20)31(25(30)32)19-8-6-12-29(16-19)24-27-14-18(15-28-24)22-13-17-7-3-4-10-21(17)33-22/h3-5,7,9-11,13-15,19H,2,6,8,12,16H2,1H3/t19-/m0/s1
InChIKeyYMEYKMCREDIQJP-IBGZPJMESA-N
XLogP4.26
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one (CID 54584194) is 3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one is CCn1c(=O)n([C@H]2CCCN(c3ncc(-c4cc5ccccc5o4)cn3)C2)c2ncccc21.
What is the InChIKey of 3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one?
The InChIKey is YMEYKMCREDIQJP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24N6O2/c1-2-30-20-9-5-11-26-23(20)31(25(30)32)19-8-6-12-29(16-19)24-27-14-18(15-28-24)22-13-17-7-3-4-10-21(17)33-22/h3-5,7,9-11,13-15,19H,2,6,8,12,16H2,1H3/t19-/m0/s1.
What are the key properties of 3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one?
3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one has a molecular weight of 440.51 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[5-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 54584194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).