ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate

C28H28N4O5S — CID 69099129

About ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 69099129) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 69099129
• Molecular Formula: C28H28N4O5S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.18
• IUPAC Name: ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCS(C)(=O)=O)cc3)ncc2c1=O
• InChI: InChI=1S/C28H28N4O5S/c1-3-37-27(34)24-17-32(22-12-9-19-5-4-6-20(19)15-22)26-23(25(24)33)16-29-28(31-26)30-21-10-7-18(8-11-21)13-14-38(2,35)36/h7-12,15-17H,3-6,13-14H2,1-2H3,(H,29,30,31)
• InChIKey: CTGRHOGSBVLTEB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 120.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 69099129) is ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCS(C)(=O)=O)cc3)ncc2c1=O.

What is the InChIKey of ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is CTGRHOGSBVLTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-3-37-27(34)24-17-32(22-12-9-19-5-4-6-20(19)15-22)26-23(25(24)33)16-29-28(31-26)30-21-10-7-18(8-11-21)13-14-38(2,35)36/h7-12,15-17H,3-6,13-14H2,1-2H3,(H,29,30,31).

What are the key properties of ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate?

ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 69099129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).