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

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

(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-cyclopropyl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313914) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-cyclopropyl-2-oxopropyl)cyclohexyl]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-[[4-(3-cyclopropyl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID	58313914
Molecular Formula	C25H31N7O3
Molecular Weight	477.57 g/mol
Exact Mass	477.25
IUPAC Name	(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-cyclopropyl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILES	O=C(CC1CC1)CC1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
InChI	InChI=1S/C25H31N7O3/c33-20(9-14-1-2-14)10-15-3-5-18(6-4-15)27-24-30-22-17(11-16-12-21(34)29-23(16)35)13-26-32(22)25(31-24)28-19-7-8-19/h11,13-15,18-19H,1-10,12H2,(H,29,34,35)(H2,27,28,30,31)/b16-11+
InChIKey	AYISUMWQODFUQC-LFIBNONCSA-N
XLogP	2.86
TPSA	130.38 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
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-[[4-(3-cyclopropyl-2-oxopropyl)cyclohexyl]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-[[4-(3-cyclopropyl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313914) is (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-cyclopropyl-2-oxopropyl)cyclohexyl]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-[[4-(3-cyclopropyl-2-oxopropyl)cyclohexyl]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-[[4-(3-cyclopropyl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C(CC1CC1)CC1CCC(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.

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

The InChIKey is AYISUMWQODFUQC-LFIBNONCSA-N. The full InChI is InChI=1S/C25H31N7O3/c33-20(9-14-1-2-14)10-15-3-5-18(6-4-15)27-24-30-22-17(11-16-12-21(34)29-23(16)35)13-26-32(22)25(31-24)28-19-7-8-19/h11,13-15,18-19H,1-10,12H2,(H,29,34,35)(H2,27,28,30,31)/b16-11+.

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

(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-cyclopropyl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 477.57 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[[4-(3-cyclopropyl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).