2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol

C26H31N7O3S — CID 90027384

About 2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol

2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 90027384) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is 2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol
• PubChem CID: 90027384
• Molecular Formula: C26H31N7O3S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.22
• IUPAC Name: 2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol
• SMILES: COc1cc(Nc2nc(-c3cnc(C(C)(C)O)s3)cn3ccnc23)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C26H31N7O3S/c1-26(2,34)25-28-13-22(37-25)19-14-33-7-6-27-24(33)23(30-19)29-17-4-5-20(21(12-17)35-3)32-10-8-31(9-11-32)18-15-36-16-18/h4-7,12-14,18,34H,8-11,15-16H2,1-3H3,(H,29,30)
• InChIKey: WIDOTRLHXPQOEG-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 100.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol?

The IUPAC name of 2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol (CID 90027384) is 2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol?

The canonical SMILES for 2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol is COc1cc(Nc2nc(-c3cnc(C(C)(C)O)s3)cn3ccnc23)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol?

The InChIKey is WIDOTRLHXPQOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-26(2,34)25-28-13-22(37-25)19-14-33-7-6-27-24(33)23(30-19)29-17-4-5-20(21(12-17)35-3)32-10-8-31(9-11-32)18-15-36-16-18/h4-7,12-14,18,34H,8-11,15-16H2,1-3H3,(H,29,30).

What are the key properties of 2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol?

2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 521.65 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-1,3-thiazol-2-yl]propan-2-ol is sourced from PubChem (CID 90027384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).