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

C22H20N8O3 — CID 25024120

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
SMILESCc1ncn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C22H20N8O3/c1-14-26-13-30(27-14)20-18-17(24-12-25-20)16(11-23-18)19(31)22(33)29-9-7-28(8-10-29)21(32)15-5-3-2-4-6-15/h2-6,11-13,23H,7-10H2,1H3
InChIKeyODWAIJFOWSPZJX-UHFFFAOYSA-N
MW444.46 g/mol
LogP1.01
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (PubChem CID 25024120) has the molecular formula C22H20N8O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2,4-triazol-1-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-1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
PubChem CID25024120
Molecular FormulaC22H20N8O3
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
SMILESCc1ncn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C22H20N8O3/c1-14-26-13-30(27-14)20-18-17(24-12-25-20)16(11-23-18)19(31)22(33)29-9-7-28(8-10-29)21(32)15-5-3-2-4-6-15/h2-6,11-13,23H,7-10H2,1H3
InChIKeyODWAIJFOWSPZJX-UHFFFAOYSA-N
XLogP1.01
TPSA129.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

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1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
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(6~{r})-5-(2-Methoxyethyl)-6-Methyl-2-[5-Methyl-2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480563
(6~{s})-5-(2-Methoxyethyl)-6-Methyl-2-[5-Methyl-2-[(2-Methylpyrazol-3-Yl)amino]pyrimidin-4-Yl]-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480564

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2,4-triazol-1-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-1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (CID 25024120) is 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2,4-triazol-1-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-1,2,4-triazol-1-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-1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is Cc1ncn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
The InChIKey is ODWAIJFOWSPZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O3/c1-14-26-13-30(27-14)20-18-17(24-12-25-20)16(11-23-18)19(31)22(33)29-9-7-28(8-10-29)21(32)15-5-3-2-4-6-15/h2-6,11-13,23H,7-10H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione has a molecular weight of 444.46 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methyl-1,2,4-triazol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is sourced from PubChem (CID 25024120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).