1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile

C25H20N6O2 — CID 138585775

About 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile

1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile (PubChem CID 138585775) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile
• PubChem CID: 138585775
• Molecular Formula: C25H20N6O2
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.16
• IUPAC Name: 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile
• SMILES: Cc1c(CN2CCc3nc(-n4ncc5cc(C#N)ccc54)ncc3C2)ccc2c1COC2=O
• InChI: InChI=1S/C25H20N6O2/c1-15-17(3-4-20-21(15)14-33-24(20)32)12-30-7-6-22-19(13-30)10-27-25(29-22)31-23-5-2-16(9-26)8-18(23)11-28-31/h2-5,8,10-11H,6-7,12-14H2,1H3
• InChIKey: IWHBKFHZBGUWGY-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 96.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile?

The IUPAC name of 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile (CID 138585775) is 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile.

What is the SMILES notation for 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile?

The canonical SMILES for 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile is Cc1c(CN2CCc3nc(-n4ncc5cc(C#N)ccc54)ncc3C2)ccc2c1COC2=O.

What is the InChIKey of 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile?

The InChIKey is IWHBKFHZBGUWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-15-17(3-4-20-21(15)14-33-24(20)32)12-30-7-6-22-19(13-30)10-27-25(29-22)31-23-5-2-16(9-26)8-18(23)11-28-31/h2-5,8,10-11H,6-7,12-14H2,1H3.

What are the key properties of 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile?

1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile has a molecular weight of 436.48 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-methyl-1-oxo-3H-2-benzofuran-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-5-carbonitrile is sourced from PubChem (CID 138585775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).