4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile

C25H28N8O2 — CID 25172962

IUPAC4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2c(NCCNc3cc(N4CCCC4)nc(N4CCCC4)n3)c(=O)c2=O)cc1
InChIInChI=1S/C25H28N8O2/c26-16-17-5-7-18(8-6-17)29-22-21(23(34)24(22)35)28-10-9-27-19-15-20(32-11-1-2-12-32)31-25(30-19)33-13-3-4-14-33/h5-8,15,28-29H,1-4,9-14H2,(H,27,30,31)
InChIKeyMWRKUALHWRZJQN-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.41
Rot. Bonds9

About 4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile

4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile (PubChem CID 25172962) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
PubChem CID25172962
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2c(NCCNc3cc(N4CCCC4)nc(N4CCCC4)n3)c(=O)c2=O)cc1
InChIInChI=1S/C25H28N8O2/c26-16-17-5-7-18(8-6-17)29-22-21(23(34)24(22)35)28-10-9-27-19-15-20(32-11-1-2-12-32)31-25(30-19)33-13-3-4-14-33/h5-8,15,28-29H,1-4,9-14H2,(H,27,30,31)
InChIKeyMWRKUALHWRZJQN-UHFFFAOYSA-N
XLogP2.41
TPSA126.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile (CID 25172962) is 4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile is N#Cc1ccc(Nc2c(NCCNc3cc(N4CCCC4)nc(N4CCCC4)n3)c(=O)c2=O)cc1.
What is the InChIKey of 4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
The InChIKey is MWRKUALHWRZJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c26-16-17-5-7-18(8-6-17)29-22-21(23(34)24(22)35)28-10-9-27-19-15-20(32-11-1-2-12-32)31-25(30-19)33-13-3-4-14-33/h5-8,15,28-29H,1-4,9-14H2,(H,27,30,31).
What are the key properties of 4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile?
4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile has a molecular weight of 472.55 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzonitrile is sourced from PubChem (CID 25172962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).