7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C26H26N4O5S — CID 155113079

About 7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113079) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 155113079
• Molecular Formula: C26H26N4O5S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.16
• IUPAC Name: 7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)CCN(C(=O)c1ccc3occc3c1)C2
• InChI: InChI=1S/C26H26N4O5S/c1-16(2)27-26-28-22-15-29(24(31)18-4-9-23-17(14-18)11-13-35-23)12-10-21(22)25(32)30(26)19-5-7-20(8-6-19)36(3,33)34/h4-9,11,13-14,16H,10,12,15H2,1-3H3,(H,27,28)
• InChIKey: FBCWNPIFYYKAGX-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 114.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155113079) is 7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CC(C)Nc1nc2c(c(=O)n1-c1ccc(S(C)(=O)=O)cc1)CCN(C(=O)c1ccc3occc3c1)C2.

What is the InChIKey of 7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is FBCWNPIFYYKAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-16(2)27-26-28-22-15-29(24(31)18-4-9-23-17(14-18)11-13-35-23)12-10-21(22)25(32)30(26)19-5-7-20(8-6-19)36(3,33)34/h4-9,11,13-14,16H,10,12,15H2,1-3H3,(H,27,28).

What are the key properties of 7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?

7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 506.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzofuran-5-carbonyl)-3-(4-methylsulfonylphenyl)-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155113079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).