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

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

(3E)-3-[[4-(cyclopropylamino)-2-[[1-(hydroxymethyl)cyclopentyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313951) has the molecular formula C19H23N7O3 and a molecular weight of 397.44 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[1-(hydroxymethyl)cyclopentyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name	(3E)-3-[[4-(cyclopropylamino)-2-[[1-(hydroxymethyl)cyclopentyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID	58313951
Molecular Formula	C19H23N7O3
Molecular Weight	397.44 g/mol
Exact Mass	397.19
IUPAC Name	(3E)-3-[[4-(cyclopropylamino)-2-[[1-(hydroxymethyl)cyclopentyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILES	O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4(CO)CCCC4)nc23)C(=O)N1
InChI	InChI=1S/C19H23N7O3/c27-10-19(5-1-2-6-19)25-17-23-15-12(7-11-8-14(28)22-16(11)29)9-20-26(15)18(24-17)21-13-3-4-13/h7,9,13,27H,1-6,8,10H2,(H,22,28,29)(H2,21,23,24,25)/b11-7+
InChIKey	JUHAQQNGBNMPSP-YRNVUSSQSA-N
XLogP	0.85
TPSA	133.54 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.44
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[1-(hydroxymethyl)cyclopentyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[1-(hydroxymethyl)cyclopentyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313951) is (3E)-3-[[4-(cyclopropylamino)-2-[[1-(hydroxymethyl)cyclopentyl]amino]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-[[1-(hydroxymethyl)cyclopentyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[[1-(hydroxymethyl)cyclopentyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NC4(CO)CCCC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[[1-(hydroxymethyl)cyclopentyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is JUHAQQNGBNMPSP-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H23N7O3/c27-10-19(5-1-2-6-19)25-17-23-15-12(7-11-8-14(28)22-16(11)29)9-20-26(15)18(24-17)21-13-3-4-13/h7,9,13,27H,1-6,8,10H2,(H,22,28,29)(H2,21,23,24,25)/b11-7+.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[[1-(hydroxymethyl)cyclopentyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-(cyclopropylamino)-2-[[1-(hydroxymethyl)cyclopentyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 397.44 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[[1-(hydroxymethyl)cyclopentyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).