8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C29H29N5O6S — CID 69182393

About 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 69182393) has the molecular formula C29H29N5O6S and a molecular weight of 575.65 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 69182393
• Molecular Formula: C29H29N5O6S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.18
• IUPAC Name: 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCS(=O)(=O)N4CCOCC4)cc3)ncc2c1=O
• InChI: InChI=1S/C29H29N5O6S/c35-26-24-17-30-29(31-22-7-4-19(5-8-22)10-15-41(38,39)33-11-13-40-14-12-33)32-27(24)34(18-25(26)28(36)37)23-9-6-20-2-1-3-21(20)16-23/h4-9,16-18H,1-3,10-15H2,(H,36,37)(H,30,31,32)
• InChIKey: HSGWAYSVWVWTHT-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 143.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 69182393) is 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

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

The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCS(=O)(=O)N4CCOCC4)cc3)ncc2c1=O.

What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is HSGWAYSVWVWTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O6S/c35-26-24-17-30-29(31-22-7-4-19(5-8-22)10-15-41(38,39)33-11-13-40-14-12-33)32-27(24)34(18-25(26)28(36)37)23-9-6-20-2-1-3-21(20)16-23/h4-9,16-18H,1-3,10-15H2,(H,36,37)(H,30,31,32).

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

8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 575.65 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-morpholin-4-ylsulfonylethyl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 69182393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).