(3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C22H23N9O2 — CID 58196784

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CCN(c5ccccn5)CC4)nc23)C(=O)N1
InChIInChI=1S/C22H23N9O2/c32-18-12-14(20(33)26-18)11-15-13-24-31-19(15)27-21(28-22(31)25-16-4-5-16)30-9-7-29(8-10-30)17-3-1-2-6-23-17/h1-3,6,11,13,16H,4-5,7-10,12H2,(H,25,27,28)(H,26,32,33)/b14-11+
InChIKeyOQWWZMRMEXOKRJ-SDNWHVSQSA-N
MW445.49 g/mol
LogP0.85
Rot. Bonds5

About (3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196784) has the molecular formula C22H23N9O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196784
Molecular FormulaC22H23N9O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CCN(c5ccccn5)CC4)nc23)C(=O)N1
InChIInChI=1S/C22H23N9O2/c32-18-12-14(20(33)26-18)11-15-13-24-31-19(15)27-21(28-22(31)25-16-4-5-16)30-9-7-29(8-10-30)17-3-1-2-6-23-17/h1-3,6,11,13,16H,4-5,7-10,12H2,(H,25,27,28)(H,26,32,33)/b14-11+
InChIKeyOQWWZMRMEXOKRJ-SDNWHVSQSA-N
XLogP0.85
TPSA120.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 (3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196784) is (3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(N4CCN(c5ccccn5)CC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is OQWWZMRMEXOKRJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H23N9O2/c32-18-12-14(20(33)26-18)11-15-13-24-31-19(15)27-21(28-22(31)25-16-4-5-16)30-9-7-29(8-10-30)17-3-1-2-6-23-17/h1-3,6,11,13,16H,4-5,7-10,12H2,(H,25,27,28)(H,26,32,33)/b14-11+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 445.49 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).