methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate

C31H40N6O5 — CID 142285084

About methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate

methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate (PubChem CID 142285084) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate
• PubChem CID: 142285084
• Molecular Formula: C31H40N6O5
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.31
• IUPAC Name: methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate
• SMILES: [H]/N=C/c1c(NC2CCCCO2)cc(-c2cnc(OC)c(C(=O)OC)c2)cc1-c1ncc(CN2CCN(C(C)C)CC2)o1
• InChI: InChI=1S/C31H40N6O5/c1-20(2)37-10-8-36(9-11-37)19-23-18-34-30(42-23)24-13-21(22-14-25(31(38)40-4)29(39-3)33-17-22)15-27(26(24)16-32)35-28-7-5-6-12-41-28/h13-18,20,28,32,35H,5-12,19H2,1-4H3/b32-16+
• InChIKey: KWXSCOQJFPFUFZ-KPGMTVGESA-N
• XLogP: 4.66
• TPSA: 126.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate?

The IUPAC name of methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate (CID 142285084) is methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate?

The canonical SMILES for methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate is [H]/N=C/c1c(NC2CCCCO2)cc(-c2cnc(OC)c(C(=O)OC)c2)cc1-c1ncc(CN2CCN(C(C)C)CC2)o1.

What is the InChIKey of methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate?

The InChIKey is KWXSCOQJFPFUFZ-KPGMTVGESA-N. The full InChI is InChI=1S/C31H40N6O5/c1-20(2)37-10-8-36(9-11-37)19-23-18-34-30(42-23)24-13-21(22-14-25(31(38)40-4)29(39-3)33-17-22)15-27(26(24)16-32)35-28-7-5-6-12-41-28/h13-18,20,28,32,35H,5-12,19H2,1-4H3/b32-16+.

What are the key properties of methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate?

methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-methanimidoyl-3-(oxan-2-ylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 142285084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).