5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione

C21H26N6O3 — CID 3073575

IUPAC5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione
SMILESCc1cc2c(c(=O)n1C)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O
InChIInChI=1S/C21H26N6O3/c1-15-14-16-17(19(29)24(15)2)20(30)27(18(16)28)9-4-3-8-25-10-12-26(13-11-25)21-22-6-5-7-23-21/h5-7,14H,3-4,8-13H2,1-2H3
InChIKeyOHFWURJZYSWHJY-UHFFFAOYSA-N
MW410.48 g/mol
LogP0.68
Rot. Bonds6

About 5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione

5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione (PubChem CID 3073575) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione.

Molecular Properties

Compound Name5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione
PubChem CID3073575
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione
SMILESCc1cc2c(c(=O)n1C)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O
InChIInChI=1S/C21H26N6O3/c1-15-14-16-17(19(29)24(15)2)20(30)27(18(16)28)9-4-3-8-25-10-12-26(13-11-25)21-22-6-5-7-23-21/h5-7,14H,3-4,8-13H2,1-2H3
InChIKeyOHFWURJZYSWHJY-UHFFFAOYSA-N
XLogP0.68
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione?
The IUPAC name of 5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione (CID 3073575) is 5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione.
What is the SMILES notation for 5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione?
The canonical SMILES for 5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione is Cc1cc2c(c(=O)n1C)C(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O.
What is the InChIKey of 5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione?
The InChIKey is OHFWURJZYSWHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-15-14-16-17(19(29)24(15)2)20(30)27(18(16)28)9-4-3-8-25-10-12-26(13-11-25)21-22-6-5-7-23-21/h5-7,14H,3-4,8-13H2,1-2H3.
What are the key properties of 5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione?
5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione has a molecular weight of 410.48 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione is sourced from PubChem (CID 3073575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).