(3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C24H26N8O2 — CID 58314942

About (3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314942) has the molecular formula C24H26N8O2 and a molecular weight of 458.53 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314942
• Molecular Formula: C24H26N8O2
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.22
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: Cc1c(N2CCN(c3ccccn3)CC2)nc2c(/C=C3\CC(=O)NC3=O)cnn2c1NC1CC1
• InChI: InChI=1S/C24H26N8O2/c1-15-21(31-10-8-30(9-11-31)19-4-2-3-7-25-19)29-23-17(12-16-13-20(33)28-24(16)34)14-26-32(23)22(15)27-18-5-6-18/h2-4,7,12,14,18,27H,5-6,8-11,13H2,1H3,(H,28,33,34)/b16-12+
• InChIKey: PIYGJIHHUHWULX-FOWTUZBSSA-N
• XLogP: 1.76
• TPSA: 107.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314942) is (3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Cc1c(N2CCN(c3ccccn3)CC2)nc2c(/C=C3\CC(=O)NC3=O)cnn2c1NC1CC1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is PIYGJIHHUHWULX-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H26N8O2/c1-15-21(31-10-8-30(9-11-31)19-4-2-3-7-25-19)29-23-17(12-16-13-20(33)28-24(16)34)14-26-32(23)22(15)27-18-5-6-18/h2-4,7,12,14,18,27H,5-6,8-11,13H2,1H3,(H,28,33,34)/b16-12+.

What are the key properties of (3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 458.53 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).