3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one

C25H25N7O2 — CID 54581235

IUPAC3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3cc(-c4cc5ccccc5o4)nc(N)n3)C2)c2ncccc21
InChIInChI=1S/C25H25N7O2/c1-2-31-19-9-5-11-27-23(19)32(25(31)33)17-8-6-12-30(15-17)22-14-18(28-24(26)29-22)21-13-16-7-3-4-10-20(16)34-21/h3-5,7,9-11,13-14,17H,2,6,8,12,15H2,1H3,(H2,26,28,29)/t17-/m0/s1
InChIKeyQFXIPDZEIKQHCZ-KRWDZBQOSA-N
MW455.52 g/mol
LogP3.84
Rot. Bonds4

About 3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one

3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one (PubChem CID 54581235) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one
PubChem CID54581235
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3cc(-c4cc5ccccc5o4)nc(N)n3)C2)c2ncccc21
InChIInChI=1S/C25H25N7O2/c1-2-31-19-9-5-11-27-23(19)32(25(31)33)17-8-6-12-30(15-17)22-14-18(28-24(26)29-22)21-13-16-7-3-4-10-20(16)34-21/h3-5,7,9-11,13-14,17H,2,6,8,12,15H2,1H3,(H2,26,28,29)/t17-/m0/s1
InChIKeyQFXIPDZEIKQHCZ-KRWDZBQOSA-N
XLogP3.84
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one (CID 54581235) is 3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one is CCn1c(=O)n([C@H]2CCCN(c3cc(-c4cc5ccccc5o4)nc(N)n3)C2)c2ncccc21.
What is the InChIKey of 3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one?
The InChIKey is QFXIPDZEIKQHCZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-2-31-19-9-5-11-27-23(19)32(25(31)33)17-8-6-12-30(15-17)22-14-18(28-24(26)29-22)21-13-16-7-3-4-10-20(16)34-21/h3-5,7,9-11,13-14,17H,2,6,8,12,15H2,1H3,(H2,26,28,29)/t17-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one?
3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one has a molecular weight of 455.52 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-amino-6-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 54581235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).