methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate

C28H37ClN6O4 — CID 145047508

About methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate

methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 145047508) has the molecular formula C28H37ClN6O4 and a molecular weight of 557.10 g/mol. Its IUPAC name is methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
• PubChem CID: 145047508
• Molecular Formula: C28H37ClN6O4
• Molecular Weight: 557.10 g/mol
• Exact Mass: 556.26
• IUPAC Name: methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
• SMILES: CNCCCOc1ccc(Cl)c(-c2nc(NC3CCN(C(=O)OC)C(C)C3)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C28H37ClN6O4/c1-16-14-20(10-12-35(16)28(36)37-6)31-26-17(2)25(24-18(3)34-39-19(24)4)32-27(33-26)22-15-21(8-9-23(22)29)38-13-7-11-30-5/h8-9,15-16,20,30H,7,10-14H2,1-6H3,(H,31,32,33)
• InChIKey: VNEXPSNKTORFQF-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 114.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.10
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

The IUPAC name of methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate (CID 145047508) is methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

The canonical SMILES for methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate is CNCCCOc1ccc(Cl)c(-c2nc(NC3CCN(C(=O)OC)C(C)C3)c(C)c(-c3c(C)noc3C)n2)c1.

What is the InChIKey of methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

The InChIKey is VNEXPSNKTORFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O4/c1-16-14-20(10-12-35(16)28(36)37-6)31-26-17(2)25(24-18(3)34-39-19(24)4)32-27(33-26)22-15-21(8-9-23(22)29)38-13-7-11-30-5/h8-9,15-16,20,30H,7,10-14H2,1-6H3,(H,31,32,33).

What are the key properties of methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 557.10 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 145047508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).