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

C21H27N7O2 — CID 58196671

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCCCN4CCCC4)nc23)C(=O)N1
InChIInChI=1S/C21H27N7O2/c29-19-11-14(21(30)26-19)10-15-13-23-28-18(24-16-4-5-16)12-17(25-20(15)28)22-6-3-9-27-7-1-2-8-27/h10,12-13,16,24H,1-9,11H2,(H,22,25)(H,26,29,30)/b14-10+
InChIKeyFCARHLUFRGTKMV-GXDHUFHOSA-N
MW409.49 g/mol
LogP1.63
Rot. Bonds8

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

(3E)-3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196671) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196671
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCCCN4CCCC4)nc23)C(=O)N1
InChIInChI=1S/C21H27N7O2/c29-19-11-14(21(30)26-19)10-15-13-23-28-18(24-16-4-5-16)12-17(25-20(15)28)22-6-3-9-27-7-1-2-8-27/h10,12-13,16,24H,1-9,11H2,(H,22,25)(H,26,29,30)/b14-10+
InChIKeyFCARHLUFRGTKMV-GXDHUFHOSA-N
XLogP1.63
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196671) is (3E)-3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NCCCN4CCCC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is FCARHLUFRGTKMV-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H27N7O2/c29-19-11-14(21(30)26-19)10-15-13-23-28-18(24-16-4-5-16)12-17(25-20(15)28)22-6-3-9-27-7-1-2-8-27/h10,12-13,16,24H,1-9,11H2,(H,22,25)(H,26,29,30)/b14-10+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 409.49 g/mol, XLogP of 1.63, 8 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-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).