1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone

C20H26N6O2 — CID 91910364

IUPAC1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2[nH]ccc2C(=O)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C20H26N6O2/c1-15(27)26-9-2-4-16(14-26)18-17(5-8-21-18)19(28)24-10-12-25(13-11-24)20-22-6-3-7-23-20/h3,5-8,16,21H,2,4,9-14H2,1H3
InChIKeyPEGANNYCJQDINW-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.49
Rot. Bonds3

About 1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone

1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone (PubChem CID 91910364) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone
PubChem CID91910364
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2[nH]ccc2C(=O)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C20H26N6O2/c1-15(27)26-9-2-4-16(14-26)18-17(5-8-21-18)19(28)24-10-12-25(13-11-24)20-22-6-3-7-23-20/h3,5-8,16,21H,2,4,9-14H2,1H3
InChIKeyPEGANNYCJQDINW-UHFFFAOYSA-N
XLogP1.49
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone (CID 91910364) is 1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(c2[nH]ccc2C(=O)N2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is PEGANNYCJQDINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-15(27)26-9-2-4-16(14-26)18-17(5-8-21-18)19(28)24-10-12-25(13-11-24)20-22-6-3-7-23-20/h3,5-8,16,21H,2,4,9-14H2,1H3.
What are the key properties of 1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone?
1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 382.47 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91910364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).