8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C25H23N5O5S — CID 69228914

About 8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 69228914) has the molecular formula C25H23N5O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is 8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 69228914
• Molecular Formula: C25H23N5O5S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.14
• IUPAC Name: 8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CCc1ccc(-n2cc(C(=O)O)c(=O)c3cnc(Nc4ccc5c(c4)CCN5S(C)(=O)=O)nc32)cc1
• InChI: InChI=1S/C25H23N5O5S/c1-3-15-4-7-18(8-5-15)29-14-20(24(32)33)22(31)19-13-26-25(28-23(19)29)27-17-6-9-21-16(12-17)10-11-30(21)36(2,34)35/h4-9,12-14H,3,10-11H2,1-2H3,(H,32,33)(H,26,27,28)
• InChIKey: KHBLCKSSZNZKED-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 134.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 69228914) is 8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CCc1ccc(-n2cc(C(=O)O)c(=O)c3cnc(Nc4ccc5c(c4)CCN5S(C)(=O)=O)nc32)cc1.

What is the InChIKey of 8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is KHBLCKSSZNZKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5S/c1-3-15-4-7-18(8-5-15)29-14-20(24(32)33)22(31)19-13-26-25(28-23(19)29)27-17-6-9-21-16(12-17)10-11-30(21)36(2,34)35/h4-9,12-14H,3,10-11H2,1-2H3,(H,32,33)(H,26,27,28).

What are the key properties of 8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?

8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 505.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-ethylphenyl)-2-[(1-methylsulfonyl-2,3-dihydroindol-5-yl)amino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 69228914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).