N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine

C29H40N6O3S — CID 57442146

About N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine

N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine (PubChem CID 57442146) has the molecular formula C29H40N6O3S and a molecular weight of 552.75 g/mol. Its IUPAC name is N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine.

Molecular Properties

• Compound Name: N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine
• PubChem CID: 57442146
• Molecular Formula: C29H40N6O3S
• Molecular Weight: 552.75 g/mol
• Exact Mass: 552.29
• IUPAC Name: N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine
• SMILES: CCSCCNCc1cc(-c2ccc3c(N4CCOCC4)nc(N4CC(C)OC(C)C4)nc3n2)ccc1OC
• InChI: InChI=1S/C29H40N6O3S/c1-5-39-15-10-30-17-23-16-22(6-9-26(23)36-4)25-8-7-24-27(31-25)32-29(35-18-20(2)38-21(3)19-35)33-28(24)34-11-13-37-14-12-34/h6-9,16,20-21,30H,5,10-15,17-19H2,1-4H3
• InChIKey: GYVTZZRUUGHVNF-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 84.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine?

The IUPAC name of N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine (CID 57442146) is N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine.

What is the SMILES notation for N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine?

The canonical SMILES for N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine is CCSCCNCc1cc(-c2ccc3c(N4CCOCC4)nc(N4CC(C)OC(C)C4)nc3n2)ccc1OC.

What is the InChIKey of N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine?

The InChIKey is GYVTZZRUUGHVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3S/c1-5-39-15-10-30-17-23-16-22(6-9-26(23)36-4)25-8-7-24-27(31-25)32-29(35-18-20(2)38-21(3)19-35)33-28(24)34-11-13-37-14-12-34/h6-9,16,20-21,30H,5,10-15,17-19H2,1-4H3.

What are the key properties of N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine?

N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine has a molecular weight of 552.75 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(2,6-dimethylmorpholin-4-yl)-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methyl]-2-ethylsulfanylethanamine is sourced from PubChem (CID 57442146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).