methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate

C26H38N6O6 — CID 143428599

About methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate

methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate (PubChem CID 143428599) has the molecular formula C26H38N6O6 and a molecular weight of 530.63 g/mol. Its IUPAC name is methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate
• PubChem CID: 143428599
• Molecular Formula: C26H38N6O6
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.29
• IUPAC Name: methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate
• SMILES: CNc1c(N)nc(OCCOC)nc1N(C=O)CC1CCN(CCOc2cccc(CC(=O)OC)c2)CC1
• InChI: InChI=1S/C26H38N6O6/c1-28-23-24(27)29-26(38-14-13-35-2)30-25(23)32(18-33)17-19-7-9-31(10-8-19)11-12-37-21-6-4-5-20(15-21)16-22(34)36-3/h4-6,15,18-19,28H,7-14,16-17H2,1-3H3,(H2,27,29,30)
• InChIKey: YIYXOTOUHNEVST-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 141.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate?

The IUPAC name of methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate (CID 143428599) is methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate is CNc1c(N)nc(OCCOC)nc1N(C=O)CC1CCN(CCOc2cccc(CC(=O)OC)c2)CC1.

What is the InChIKey of methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate?

The InChIKey is YIYXOTOUHNEVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O6/c1-28-23-24(27)29-26(38-14-13-35-2)30-25(23)32(18-33)17-19-7-9-31(10-8-19)11-12-37-21-6-4-5-20(15-21)16-22(34)36-3/h4-6,15,18-19,28H,7-14,16-17H2,1-3H3,(H2,27,29,30).

What are the key properties of methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate?

methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate has a molecular weight of 530.63 g/mol, XLogP of 1.60, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[2-[4-[[[6-amino-2-(2-methoxyethoxy)-5-(methylamino)pyrimidin-4-yl]-formylamino]methyl]piperidin-1-yl]ethoxy]phenyl]acetate is sourced from PubChem (CID 143428599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).