2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile

C21H18N8O2 — CID 67065680

IUPAC2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile
SMILESN#CC(Nc1nc(NC2CC2)n2ncc(C=C3CC(=O)NC3=O)c2n1)c1ccccc1
InChIInChI=1S/C21H18N8O2/c22-10-16(12-4-2-1-3-5-12)25-20-27-18-14(8-13-9-17(30)26-19(13)31)11-23-29(18)21(28-20)24-15-6-7-15/h1-5,8,11,15-16H,6-7,9H2,(H,26,30,31)(H2,24,25,27,28)
InChIKeyBBRSJIMBGVMMHJ-UHFFFAOYSA-N
MW414.43 g/mol
LogP1.81
Rot. Bonds6

About 2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile

2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile (PubChem CID 67065680) has the molecular formula C21H18N8O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile
PubChem CID67065680
Molecular FormulaC21H18N8O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile
SMILESN#CC(Nc1nc(NC2CC2)n2ncc(C=C3CC(=O)NC3=O)c2n1)c1ccccc1
InChIInChI=1S/C21H18N8O2/c22-10-16(12-4-2-1-3-5-12)25-20-27-18-14(8-13-9-17(30)26-19(13)31)11-23-29(18)21(28-20)24-15-6-7-15/h1-5,8,11,15-16H,6-7,9H2,(H,26,30,31)(H2,24,25,27,28)
InChIKeyBBRSJIMBGVMMHJ-UHFFFAOYSA-N
XLogP1.81
TPSA137.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile 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 2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile?
The IUPAC name of 2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile (CID 67065680) is 2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile.
What is the SMILES notation for 2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile?
The canonical SMILES for 2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile is N#CC(Nc1nc(NC2CC2)n2ncc(C=C3CC(=O)NC3=O)c2n1)c1ccccc1.
What is the InChIKey of 2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile?
The InChIKey is BBRSJIMBGVMMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2/c22-10-16(12-4-2-1-3-5-12)25-20-27-18-14(8-13-9-17(30)26-19(13)31)11-23-29(18)21(28-20)24-15-6-7-15/h1-5,8,11,15-16H,6-7,9H2,(H,26,30,31)(H2,24,25,27,28).
What are the key properties of 2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile?
2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile has a molecular weight of 414.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile is sourced from PubChem (CID 67065680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).