1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

C21H19N5O4 — CID 25024124

IUPAC1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESCC(=O)c1ncnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C21H19N5O4/c1-13(27)16-18-17(24-12-23-16)15(11-22-18)19(28)21(30)26-9-7-25(8-10-26)20(29)14-5-3-2-4-6-14/h2-6,11-12,22H,7-10H2,1H3
InChIKeyPAGCPYIHVUJHFK-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.33
Rot. Bonds4

About 1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione

1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 25024124) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
PubChem CID25024124
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESCC(=O)c1ncnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C21H19N5O4/c1-13(27)16-18-17(24-12-23-16)15(11-22-18)19(28)21(30)26-9-7-25(8-10-26)20(29)14-5-3-2-4-6-14/h2-6,11-12,22H,7-10H2,1H3
InChIKeyPAGCPYIHVUJHFK-UHFFFAOYSA-N
XLogP1.33
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 2099
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KF 17625
CID 126487
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(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
CID 16757525
(7R)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 25190896
Piperazine, 1-(3-(ethylamino)-2-pyridinyl)-4-(1H-indol-2-ylcarbonyl)-
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Piperazine, 1-((6-fluoro-1H-indol-2-yl)carbonyl)-4-(3-((1-methylethyl)amino)-2-pyridinyl)-
CID 453391
1H-indol-2-yl-[4-[[3-(isopropylamino)-2-pyridyl]-methyl-amino]-1-piperidyl]methanone
CID 462952

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (CID 25024124) is 1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is CC(=O)c1ncnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is PAGCPYIHVUJHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-13(27)16-18-17(24-12-23-16)15(11-22-18)19(28)21(30)26-9-7-25(8-10-26)20(29)14-5-3-2-4-6-14/h2-6,11-12,22H,7-10H2,1H3.
What are the key properties of 1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 405.41 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 25024124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).