(3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C20H25N7O2 — CID 58314402

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C20H25N7O2/c1-26-6-4-15(5-7-26)22-16-10-17(23-14-2-3-14)27-19(24-16)13(11-21-27)8-12-9-18(28)25-20(12)29/h8,10-11,14-15,23H,2-7,9H2,1H3,(H,22,24)(H,25,28,29)/b12-8+
InChIKeyYTEFDQMKHMBNGF-XYOKQWHBSA-N
MW395.47 g/mol
LogP1.24
Rot. Bonds5

About (3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314402) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314402
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C20H25N7O2/c1-26-6-4-15(5-7-26)22-16-10-17(23-14-2-3-14)27-19(24-16)13(11-21-27)8-12-9-18(28)25-20(12)29/h8,10-11,14-15,23H,2-7,9H2,1H3,(H,22,24)(H,25,28,29)/b12-8+
InChIKeyYTEFDQMKHMBNGF-XYOKQWHBSA-N
XLogP1.24
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.24
H-Bond Donors ≤ 53
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-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314402) is (3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CN1CCC(Nc2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is YTEFDQMKHMBNGF-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-26-6-4-15(5-7-26)22-16-10-17(23-14-2-3-14)27-19(24-16)13(11-21-27)8-12-9-18(28)25-20(12)29/h8,10-11,14-15,23H,2-7,9H2,1H3,(H,22,24)(H,25,28,29)/b12-8+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 395.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).