2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

C25H26N6O2 — CID 158584684

IUPAC2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)cc1
InChIInChI=1S/C25H26N6O2/c1-2-33-20-7-5-18(6-8-20)14-23(32)30-10-12-31(13-11-30)25-21-15-22(19-4-3-9-26-16-19)29-24(21)27-17-28-25/h3-9,15-17H,2,10-14H2,1H3,(H,27,28,29)
InChIKeyKFQUHXZERIWBRO-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.31
Rot. Bonds6

About 2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone

2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 158584684) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID158584684
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)cc1
InChIInChI=1S/C25H26N6O2/c1-2-33-20-7-5-18(6-8-20)14-23(32)30-10-12-31(13-11-30)25-21-15-22(19-4-3-9-26-16-19)29-24(21)27-17-28-25/h3-9,15-17H,2,10-14H2,1H3,(H,27,28,29)
InChIKeyKFQUHXZERIWBRO-UHFFFAOYSA-N
XLogP3.31
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
2-(4-ethoxyphenyl)-1-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]ethanone
CID 75527263
2-(4-ethoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 52892178
2-(4-ethoxyphenyl)-1-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121107096
2-(4-ethoxyphenyl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperazin-1-yl]ethanone
CID 75528117
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 121106979
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 121106819
3-(5-fluoro-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(6-methoxy-3-pyridinyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;3-(2-methoxy-4-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(6-methoxy-2-pyridinyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 161384915
1-(4-aminopiperazin-1-yl)-2-(4-ethoxyphenyl)ethanone
CID 82365897
ethyl 4-[2-(4-ethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 78784884
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 21062631
1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[3-(1-fluoroethoxy)phenyl]propan-1-one
CID 158543600

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone (CID 158584684) is 2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is CCOc1ccc(CC(=O)N2CCN(c3ncnc4[nH]c(-c5cccnc5)cc34)CC2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is KFQUHXZERIWBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-2-33-20-7-5-18(6-8-20)14-23(32)30-10-12-31(13-11-30)25-21-15-22(19-4-3-9-26-16-19)29-24(21)27-17-28-25/h3-9,15-17H,2,10-14H2,1H3,(H,27,28,29).
What are the key properties of 2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 442.52 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 158584684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).