1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol

C27H30N6O2 — CID 46234781

About 1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol

1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol (PubChem CID 46234781) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol
• PubChem CID: 46234781
• Molecular Formula: C27H30N6O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.24
• IUPAC Name: 1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol
• SMILES: Cc1c(-c2ccc3c(c2)NCCO3)nc(Nc2ccc(N3CCC(C)(O)CC3)cc2)c2nccn12
• InChI: InChI=1S/C27H30N6O2/c1-18-24(19-3-8-23-22(17-19)28-12-16-35-23)31-25(26-29-11-15-33(18)26)30-20-4-6-21(7-5-20)32-13-9-27(2,34)10-14-32/h3-8,11,15,17,28,34H,9-10,12-14,16H2,1-2H3,(H,30,31)
• InChIKey: XIIXLFMNNDWBRS-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 86.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol?

The IUPAC name of 1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol (CID 46234781) is 1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol.

What is the SMILES notation for 1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol?

The canonical SMILES for 1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol is Cc1c(-c2ccc3c(c2)NCCO3)nc(Nc2ccc(N3CCC(C)(O)CC3)cc2)c2nccn12.

What is the InChIKey of 1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol?

The InChIKey is XIIXLFMNNDWBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-18-24(19-3-8-23-22(17-19)28-12-16-35-23)31-25(26-29-11-15-33(18)26)30-20-4-6-21(7-5-20)32-13-9-27(2,34)10-14-32/h3-8,11,15,17,28,34H,9-10,12-14,16H2,1-2H3,(H,30,31).

What are the key properties of 1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol?

1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol has a molecular weight of 470.58 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-5-methylimidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 46234781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).