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

C21H21ClN6OS — CID 54587120

IUPAC3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccc(Cl)s4)n3)C2)c2ncccc21
InChIInChI=1S/C21H21ClN6OS/c1-2-27-16-6-3-10-23-19(16)28(21(27)29)14-5-4-12-26(13-14)20-24-11-9-15(25-20)17-7-8-18(22)30-17/h3,6-11,14H,2,4-5,12-13H2,1H3/t14-/m0/s1
InChIKeyLUUJSZJFOWCYDK-AWEZNQCLSA-N
MW440.96 g/mol
LogP4.23
Rot. Bonds4

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

3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one (PubChem CID 54587120) has the molecular formula C21H21ClN6OS and a molecular weight of 440.96 g/mol. Its IUPAC name is 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one
PubChem CID54587120
Molecular FormulaC21H21ClN6OS
Molecular Weight440.96 g/mol
Exact Mass440.12
IUPAC Name3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccc(Cl)s4)n3)C2)c2ncccc21
InChIInChI=1S/C21H21ClN6OS/c1-2-27-16-6-3-10-23-19(16)28(21(27)29)14-5-4-12-26(13-14)20-24-11-9-15(25-20)17-7-8-18(22)30-17/h3,6-11,14H,2,4-5,12-13H2,1H3/t14-/m0/s1
InChIKeyLUUJSZJFOWCYDK-AWEZNQCLSA-N
XLogP4.23
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one (CID 54587120) is 3-[(3S)-1-[4-(5-chlorothiophen-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-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one is CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccc(Cl)s4)n3)C2)c2ncccc21.
What is the InChIKey of 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one?
The InChIKey is LUUJSZJFOWCYDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClN6OS/c1-2-27-16-6-3-10-23-19(16)28(21(27)29)14-5-4-12-26(13-14)20-24-11-9-15(25-20)17-7-8-18(22)30-17/h3,6-11,14H,2,4-5,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one?
3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one has a molecular weight of 440.96 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 54587120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).