(3E)-3-[[4-(cyclopropylamino)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

About (3E)-3-[[4-(cyclopropylamino)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314950) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]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-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID	58314950
Molecular Formula	C22H28N8O2
Molecular Weight	436.52 g/mol
Exact Mass	436.23
IUPAC Name	(3E)-3-[[4-(cyclopropylamino)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILES	O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCC4(CN5CCCC5)CC4)nc23)C(=O)N1
InChI	InChI=1S/C22H28N8O2/c31-17-10-14(19(32)26-17)9-15-11-24-30-18(15)27-20(28-21(30)25-16-3-4-16)23-12-22(5-6-22)13-29-7-1-2-8-29/h9,11,16H,1-8,10,12-13H2,(H,26,31,32)(H2,23,25,27,28)/b14-9+
InChIKey	PYTHBTOFVMZCBB-NTEUORMPSA-N
XLogP	1.42
TPSA	116.55 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.52
LogP ≤ 5	1.42
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-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]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-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314950) is (3E)-3-[[4-(cyclopropylamino)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]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-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]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-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(NCC4(CN5CCCC5)CC4)nc23)C(=O)N1.

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

The InChIKey is PYTHBTOFVMZCBB-NTEUORMPSA-N. The full InChI is InChI=1S/C22H28N8O2/c31-17-10-14(19(32)26-17)9-15-11-24-30-18(15)27-20(28-21(30)25-16-3-4-16)23-12-22(5-6-22)13-29-7-1-2-8-29/h9,11,16H,1-8,10,12-13H2,(H,26,31,32)(H2,23,25,27,28)/b14-9+.

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

(3E)-3-[[4-(cyclopropylamino)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 436.52 g/mol, XLogP of 1.42, 8 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-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).