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

C19H16ClN5O3 — CID 25027073

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C19H16ClN5O3/c20-17-15-14(22-11-23-17)13(10-21-15)16(26)19(28)25-8-6-24(7-9-25)18(27)12-4-2-1-3-5-12/h1-5,10-11,21H,6-9H2
InChIKeyHBSMMVUHDUEFOM-UHFFFAOYSA-N
MW397.82 g/mol
LogP1.78
Rot. Bonds3

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

1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione (PubChem CID 25027073) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
PubChem CID25027073
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C19H16ClN5O3/c20-17-15-14(22-11-23-17)13(10-21-15)16(26)19(28)25-8-6-24(7-9-25)18(27)12-4-2-1-3-5-12/h1-5,10-11,21H,6-9H2
InChIKeyHBSMMVUHDUEFOM-UHFFFAOYSA-N
XLogP1.78
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione (CID 25027073) is 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(Cl)ncnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
The InChIKey is HBSMMVUHDUEFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c20-17-15-14(22-11-23-17)13(10-21-15)16(26)19(28)25-8-6-24(7-9-25)18(27)12-4-2-1-3-5-12/h1-5,10-11,21H,6-9H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione has a molecular weight of 397.82 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione is sourced from PubChem (CID 25027073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).