1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one

C21H22N6OS — CID 54581236

IUPAC1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cccs4)n3)C2)c2ncccc21
InChIInChI=1S/C21H22N6OS/c1-2-26-17-7-3-10-22-19(17)27(21(26)28)15-6-4-12-25(14-15)20-23-11-9-16(24-20)18-8-5-13-29-18/h3,5,7-11,13,15H,2,4,6,12,14H2,1H3/t15-/m0/s1
InChIKeyJUJZRLWKNXLVPN-HNNXBMFYSA-N
MW406.52 g/mol
LogP3.58
Rot. Bonds4

About 1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one

1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one (PubChem CID 54581236) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one
PubChem CID54581236
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cccs4)n3)C2)c2ncccc21
InChIInChI=1S/C21H22N6OS/c1-2-26-17-7-3-10-22-19(17)27(21(26)28)15-6-4-12-25(14-15)20-23-11-9-16(24-20)18-8-5-13-29-18/h3,5,7-11,13,15H,2,4,6,12,14H2,1H3/t15-/m0/s1
InChIKeyJUJZRLWKNXLVPN-HNNXBMFYSA-N
XLogP3.58
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-[6-(pyridin-2-yl)-2-(thiophen-2-yl)pyrimidin-4-yl]acetamide
CID 24768405
(S)-3-(1-(4-(5-chlorothiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54587120
N,N-dimethyl-4-pyrazin-2-ylthieno[3,2-d]pyrimidin-2-amine
CID 44449567
N,N-dimethyl-4-pyridin-2-ylthieno[3,2-d]pyrimidin-2-amine
CID 44449568
1-[4-[6-[[4-[2-[Cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 126559195
2-(6-methyl-2-pyridyl)-N-pyrimidin-4-yl-thieno[3,2-d]pyrimidin-4-amine
CID 10064615
2-(4-Methylpiperazin-1-yl)-8-phenyl-6-thiophen-2-ylpteridin-7-one
CID 3232811
2-(4-Methyl-piperazin-1-yl)-4-thiophen-2-yl-pyrimidine
CID 10422737
7-[4-(Thiophen-2-ylmethyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10689158
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)thieno[3,2-d]pyrimidin-4-amine
CID 45272982
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride
CID 45483763
(S)-3-(1-(4-(5-chlorothiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54584195

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one (CID 54581236) is 1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one is CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cccs4)n3)C2)c2ncccc21.
What is the InChIKey of 1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is JUJZRLWKNXLVPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-2-26-17-7-3-10-22-19(17)27(21(26)28)15-6-4-12-25(14-15)20-23-11-9-16(24-20)18-8-5-13-29-18/h3,5,7-11,13,15H,2,4,6,12,14H2,1H3/t15-/m0/s1.
What are the key properties of 1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 406.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3S)-1-(4-thiophen-2-ylpyrimidin-2-yl)piperidin-3-yl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 54581236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).