N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide

C28H39N5O5Si — CID 11330344

About N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide

N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide (PubChem CID 11330344) has the molecular formula C28H39N5O5Si and a molecular weight of 553.74 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide
• PubChem CID: 11330344
• Molecular Formula: C28H39N5O5Si
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.27
• IUPAC Name: N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide
• SMILES: COc1nc(NCCCN(C)C)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC[Si]3(C)C)o1
• InChI: InChI=1S/C28H39N5O5Si/c1-18-16-19-10-8-15-39(6,7)22(19)17-21(18)38-23-12-11-20(37-23)25(34)30-24-26(35-4)31-28(32-27(24)36-5)29-13-9-14-33(2)3/h11-12,16-17H,8-10,13-15H2,1-7H3,(H,30,34)(H,29,31,32)
• InChIKey: GLKKLOOTULOSOS-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 110.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide?

The IUPAC name of N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide (CID 11330344) is N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide.

What is the SMILES notation for N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide?

The canonical SMILES for N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide is COc1nc(NCCCN(C)C)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC[Si]3(C)C)o1.

What is the InChIKey of N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide?

The InChIKey is GLKKLOOTULOSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5Si/c1-18-16-19-10-8-15-39(6,7)22(19)17-21(18)38-23-12-11-20(37-23)25(34)30-24-26(35-4)31-28(32-27(24)36-5)29-13-9-14-33(2)3/h11-12,16-17H,8-10,13-15H2,1-7H3,(H,30,34)(H,29,31,32).

What are the key properties of N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide?

N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide has a molecular weight of 553.74 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(dimethylamino)propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(1,1,6-trimethyl-3,4-dihydro-2H-1-benzosilin-7-yl)oxy]furan-2-carboxamide is sourced from PubChem (CID 11330344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).