(3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one

C29H24N6O2S — CID 153030530

About (3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one

(3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one (PubChem CID 153030530) has the molecular formula C29H24N6O2S and a molecular weight of 520.62 g/mol. Its IUPAC name is (3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one.

Molecular Properties

• Compound Name: (3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one
• PubChem CID: 153030530
• Molecular Formula: C29H24N6O2S
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.17
• IUPAC Name: (3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one
• SMILES: O=C1Cc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc2/C1=C\c1cscn1
• InChI: InChI=1S/C29H24N6O2S/c36-27-14-20-13-19(1-6-24(20)25(27)15-22-17-38-18-31-22)26-16-35-8-7-30-29(35)28(33-26)32-21-2-4-23(5-3-21)34-9-11-37-12-10-34/h1-8,13,15-18H,9-12,14H2,(H,32,33)/b25-15+
• InChIKey: VDSJZWOVGUSROA-MFKUBSTISA-N
• XLogP: 5.10
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one?

The IUPAC name of (3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one (CID 153030530) is (3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one.

What is the SMILES notation for (3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one?

The canonical SMILES for (3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one is O=C1Cc2cc(-c3cn4ccnc4c(Nc4ccc(N5CCOCC5)cc4)n3)ccc2/C1=C\c1cscn1.

What is the InChIKey of (3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one?

The InChIKey is VDSJZWOVGUSROA-MFKUBSTISA-N. The full InChI is InChI=1S/C29H24N6O2S/c36-27-14-20-13-19(1-6-24(20)25(27)15-22-17-38-18-31-22)26-16-35-8-7-30-29(35)28(33-26)32-21-2-4-23(5-3-21)34-9-11-37-12-10-34/h1-8,13,15-18H,9-12,14H2,(H,32,33)/b25-15+.

What are the key properties of (3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one?

(3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one has a molecular weight of 520.62 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3-(1,3-thiazol-4-ylmethylidene)-1H-inden-2-one is sourced from PubChem (CID 153030530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).