N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide

C28H39N5O5Si — CID 11599288

About N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide

N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide (PubChem CID 11599288) has the molecular formula C28H39N5O5Si and a molecular weight of 553.74 g/mol. Its IUPAC name is N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide
• PubChem CID: 11599288
• Molecular Formula: C28H39N5O5Si
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.27
• IUPAC Name: N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide
• SMILES: COc1nc(N2CCC(CN(C)C)C2)nc(OC)c1NC(=O)c1ccc(Oc2cc([Si](C)(C)C)ccc2C)o1
• InChI: InChI=1S/C28H39N5O5Si/c1-18-9-10-20(39(6,7)8)15-22(18)38-23-12-11-21(37-23)25(34)29-24-26(35-4)30-28(31-27(24)36-5)33-14-13-19(17-33)16-32(2)3/h9-12,15,19H,13-14,16-17H2,1-8H3,(H,29,34)
• InChIKey: XEDYVJYIKFEFQD-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 102.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide?

The IUPAC name of N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide (CID 11599288) is N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide.

What is the SMILES notation for N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide?

The canonical SMILES for N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide is COc1nc(N2CCC(CN(C)C)C2)nc(OC)c1NC(=O)c1ccc(Oc2cc([Si](C)(C)C)ccc2C)o1.

What is the InChIKey of N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide?

The InChIKey is XEDYVJYIKFEFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5Si/c1-18-9-10-20(39(6,7)8)15-22(18)38-23-12-11-21(37-23)25(34)29-24-26(35-4)30-28(31-27(24)36-5)33-14-13-19(17-33)16-32(2)3/h9-12,15,19H,13-14,16-17H2,1-8H3,(H,29,34).

What are the key properties of N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide?

N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide has a molecular weight of 553.74 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4,6-dimethoxypyrimidin-5-yl]-5-(2-methyl-5-trimethylsilylphenoxy)furan-2-carboxamide is sourced from PubChem (CID 11599288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).