8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one

C28H29N5O3S — CID 90721562

About 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one

8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one (PubChem CID 90721562) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
• PubChem CID: 90721562
• Molecular Formula: C28H29N5O3S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.20
• IUPAC Name: 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
• SMILES: CS(=O)(=O)N1CCC(c2ccc(Nc3ncc4c(=O)ccn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
• InChI: InChI=1S/C28H29N5O3S/c1-37(35,36)32-14-11-21(12-15-32)20-5-8-23(9-6-20)30-28-29-18-25-26(34)13-16-33(27(25)31-28)24-10-7-19-3-2-4-22(19)17-24/h5-10,13,16-18,21H,2-4,11-12,14-15H2,1H3,(H,29,30,31)
• InChIKey: KVQJVIYRSNYFOC-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one?

The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one (CID 90721562) is 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one.

What is the SMILES notation for 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one?

The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one is CS(=O)(=O)N1CCC(c2ccc(Nc3ncc4c(=O)ccn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1.

What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one?

The InChIKey is KVQJVIYRSNYFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-37(35,36)32-14-11-21(12-15-32)20-5-8-23(9-6-20)30-28-29-18-25-26(34)13-16-33(27(25)31-28)24-10-7-19-3-2-4-22(19)17-24/h5-10,13,16-18,21H,2-4,11-12,14-15H2,1H3,(H,29,30,31).

What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one?

8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 515.64 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylsulfonylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 90721562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).