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

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

(3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313921) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(1-methylcyclopropyl)-2-oxoethyl]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-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID	58313921
Molecular Formula	C25H31N7O3
Molecular Weight	477.57 g/mol
Exact Mass	477.25
IUPAC Name	(3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILES	CC1(C(=O)CC2CCC(Nc3nc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)CC2)CC1
InChI	InChI=1S/C25H31N7O3/c1-25(8-9-25)19(33)10-14-2-4-17(5-3-14)27-23-30-21-16(11-15-12-20(34)29-22(15)35)13-26-32(21)24(31-23)28-18-6-7-18/h11,13-14,17-18H,2-10,12H2,1H3,(H,29,34,35)(H2,27,28,30,31)/b15-11+
InChIKey	FWVQWTQULZOCTM-RVDMUPIBSA-N
XLogP	2.86
TPSA	130.38 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	8
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-[2-(1-methylcyclopropyl)-2-oxoethyl]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-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313921) is (3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(1-methylcyclopropyl)-2-oxoethyl]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-[2-(1-methylcyclopropyl)-2-oxoethyl]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-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CC1(C(=O)CC2CCC(Nc3nc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)CC2)CC1.

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

The InChIKey is FWVQWTQULZOCTM-RVDMUPIBSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-25(8-9-25)19(33)10-14-2-4-17(5-3-14)27-23-30-21-16(11-15-12-20(34)29-22(15)35)13-26-32(21)24(31-23)28-18-6-7-18/h11,13-14,17-18H,2-10,12H2,1H3,(H,29,34,35)(H2,27,28,30,31)/b15-11+.

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

(3E)-3-[[4-(cyclopropylamino)-2-[[4-[2-(1-methylcyclopropyl)-2-oxoethyl]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, 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-[[4-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).