(3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C21H17N7O2 — CID 58196653

IUPAC(3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-n4cnc5ccccc54)nc23)C(=O)N1
InChIInChI=1S/C21H17N7O2/c29-19-8-12(21(30)26-19)7-13-10-23-28-18(24-14-5-6-14)9-17(25-20(13)28)27-11-22-15-3-1-2-4-16(15)27/h1-4,7,9-11,14,24H,5-6,8H2,(H,26,29,30)/b12-7+
InChIKeyFPCKDEIZHYLRAK-KPKJPENVSA-N
MW399.41 g/mol
LogP2.07
Rot. Bonds4

About (3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196653) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is (3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196653
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name(3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(-n4cnc5ccccc54)nc23)C(=O)N1
InChIInChI=1S/C21H17N7O2/c29-19-8-12(21(30)26-19)7-13-10-23-28-18(24-14-5-6-14)9-17(25-20(13)28)27-11-22-15-3-1-2-4-16(15)27/h1-4,7,9-11,14,24H,5-6,8H2,(H,26,29,30)/b12-7+
InChIKeyFPCKDEIZHYLRAK-KPKJPENVSA-N
XLogP2.07
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196653) is (3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(-n4cnc5ccccc54)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is FPCKDEIZHYLRAK-KPKJPENVSA-N. The full InChI is InChI=1S/C21H17N7O2/c29-19-8-12(21(30)26-19)7-13-10-23-28-18(24-14-5-6-14)9-17(25-20(13)28)27-11-22-15-3-1-2-4-16(15)27/h1-4,7,9-11,14,24H,5-6,8H2,(H,26,29,30)/b12-7+.
What are the key properties of (3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 399.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-(benzimidazol-1-yl)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).