2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile

C26H22N10O2 — CID 76721909

IUPAC2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(c2nc(Nc3ccccc3)n3ncc(C=C4CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C26H22N10O2/c27-15-17-5-4-8-28-22(17)34-9-11-35(12-10-34)25-32-23-19(13-18-14-21(37)31-24(18)38)16-29-36(23)26(33-25)30-20-6-2-1-3-7-20/h1-8,13,16H,9-12,14H2,(H,30,32,33)(H,31,37,38)
InChIKeyXCDUTIMSUGOZDU-UHFFFAOYSA-N
MW506.53 g/mol
LogP1.89
Rot. Bonds5

About 2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 76721909) has the molecular formula C26H22N10O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID76721909
Molecular FormulaC26H22N10O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC Name2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(c2nc(Nc3ccccc3)n3ncc(C=C4CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C26H22N10O2/c27-15-17-5-4-8-28-22(17)34-9-11-35(12-10-34)25-32-23-19(13-18-14-21(37)31-24(18)38)16-29-36(23)26(33-25)30-20-6-2-1-3-7-20/h1-8,13,16H,9-12,14H2,(H,30,32,33)(H,31,37,38)
InChIKeyXCDUTIMSUGOZDU-UHFFFAOYSA-N
XLogP1.89
TPSA144.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile (CID 76721909) is 2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(c2nc(Nc3ccccc3)n3ncc(C=C4CC(=O)NC4=O)c3n2)CC1.
What is the InChIKey of 2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is XCDUTIMSUGOZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N10O2/c27-15-17-5-4-8-28-22(17)34-9-11-35(12-10-34)25-32-23-19(13-18-14-21(37)31-24(18)38)16-29-36(23)26(33-25)30-20-6-2-1-3-7-20/h1-8,13,16H,9-12,14H2,(H,30,32,33)(H,31,37,38).
What are the key properties of 2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 506.53 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 76721909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).