6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine

C29H33N7O3 — CID 72695669

About 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine

6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine (PubChem CID 72695669) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine.

Molecular Properties

• Compound Name: 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
• PubChem CID: 72695669
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
• SMILES: COc1cc(Nc2nc(-c3ccc4c(c3)NCCO4)cn3ccnc23)ccc1N1CCN(C2(C)COC2)CC1
• InChI: InChI=1S/C29H33N7O3/c1-29(18-38-19-29)36-12-10-34(11-13-36)24-5-4-21(16-26(24)37-2)32-27-28-31-7-9-35(28)17-23(33-27)20-3-6-25-22(15-20)30-8-14-39-25/h3-7,9,15-17,30H,8,10-14,18-19H2,1-2H3,(H,32,33)
• InChIKey: RFYYZOXJZLYMNG-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 88.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine?

The IUPAC name of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine (CID 72695669) is 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine.

What is the SMILES notation for 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine?

The canonical SMILES for 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine is COc1cc(Nc2nc(-c3ccc4c(c3)NCCO4)cn3ccnc23)ccc1N1CCN(C2(C)COC2)CC1.

What is the InChIKey of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine?

The InChIKey is RFYYZOXJZLYMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-29(18-38-19-29)36-12-10-34(11-13-36)24-5-4-21(16-26(24)37-2)32-27-28-31-7-9-35(28)17-23(33-27)20-3-6-25-22(15-20)30-8-14-39-25/h3-7,9,15-17,30H,8,10-14,18-19H2,1-2H3,(H,32,33).

What are the key properties of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine?

6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine has a molecular weight of 527.63 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[3-methoxy-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine is sourced from PubChem (CID 72695669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).