7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol

C₂₇H₃₀N₈O₄ — CID 123641240

About 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol

7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol (PubChem CID 123641240) has the molecular formula C₂₇H₃₀N₈O₄ and a molecular weight of 530.59 g/mol. Its IUPAC name is 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol.

Molecular Properties

• Compound Name: 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol
• PubChem CID: 123641240
• Molecular Formula: C₂₇H₃₀N₈O₄
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.24
• IUPAC Name: 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol
• SMILES: COc1cc(Nc2nc(-c3cnc4c(c3)NC(O)CO4)cn3ccnc23)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C27H30N8O4/c1-37-23-11-18(2-3-22(23)34-8-6-33(7-9-34)19-14-38-15-19)30-25-26-28-4-5-35(26)13-21(32-25)17-10-20-27(29-12-17)39-16-24(36)31-20/h2-5,10-13,19,24,31,36H,6-9,14-16H2,1H3,(H,30,32)
• InChIKey: HCISBYMINFKUFT-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 121.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol?

The IUPAC name of 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol (CID 123641240) is 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol.

What is the SMILES notation for 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol?

The canonical SMILES for 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol is COc1cc(Nc2nc(-c3cnc4c(c3)NC(O)CO4)cn3ccnc23)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol?

The InChIKey is HCISBYMINFKUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O4/c1-37-23-11-18(2-3-22(23)34-8-6-33(7-9-34)19-14-38-15-19)30-25-26-28-4-5-35(26)13-21(32-25)17-10-20-27(29-12-17)39-16-24(36)31-20/h2-5,10-13,19,24,31,36H,6-9,14-16H2,1H3,(H,30,32).

What are the key properties of 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol?

7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol has a molecular weight of 530.59 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-2-ol is sourced from PubChem (CID 123641240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123641240 — identifiers, structure, computed properties (public domain)

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