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

C23H20N6O4 — CID 59729296

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
SMILESCc1cc(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1
InChIInChI=1S/C23H20N6O4/c1-14-11-17(33-27-14)19-20-18(25-13-26-19)16(12-24-20)21(30)23(32)29-9-7-28(8-10-29)22(31)15-5-3-2-4-6-15/h2-6,11-13,24H,7-10H2,1H3
InChIKeyURLYMUBLWZMSTE-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.09
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (PubChem CID 59729296) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
PubChem CID59729296
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
SMILESCc1cc(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1
InChIInChI=1S/C23H20N6O4/c1-14-11-17(33-27-14)19-20-18(25-13-26-19)16(12-24-20)21(30)23(32)29-9-7-28(8-10-29)22(31)15-5-3-2-4-6-15/h2-6,11-13,24H,7-10H2,1H3
InChIKeyURLYMUBLWZMSTE-UHFFFAOYSA-N
XLogP2.09
TPSA125.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-methyl-1,2-oxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (CID 59729296) is 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-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-(3-methyl-1,2-oxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is Cc1cc(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)on1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The InChIKey is URLYMUBLWZMSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-14-11-17(33-27-14)19-20-18(25-13-26-19)16(12-24-20)21(30)23(32)29-9-7-28(8-10-29)22(31)15-5-3-2-4-6-15/h2-6,11-13,24H,7-10H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione has a molecular weight of 444.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2-oxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is sourced from PubChem (CID 59729296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).