[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone

C22H26N4O2 — CID 92584759

About [(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone

[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 92584759) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is [(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 92584759
• Molecular Formula: C22H26N4O2
• Molecular Weight: 378.48 g/mol
• Exact Mass: 378.21
• IUPAC Name: [(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
• SMILES: C[C@H]1Cc2cc(C(=O)N3CCC[C@H]3c3ncc4c(n3)CCN(C)C4)ccc2O1
• InChI: InChI=1S/C22H26N4O2/c1-14-10-16-11-15(5-6-20(16)28-14)22(27)26-8-3-4-19(26)21-23-12-17-13-25(2)9-7-18(17)24-21/h5-6,11-12,14,19H,3-4,7-10,13H2,1-2H3/t14-,19-/m0/s1
• InChIKey: BRKMZUWTHFBZSO-LIRRHRJNSA-N
• XLogP: 2.77
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.48
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone (CID 92584759) is [(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone is C[C@H]1Cc2cc(C(=O)N3CCC[C@H]3c3ncc4c(n3)CCN(C)C4)ccc2O1.

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

The InChIKey is BRKMZUWTHFBZSO-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14-10-16-11-15(5-6-20(16)28-14)22(27)26-8-3-4-19(26)21-23-12-17-13-25(2)9-7-18(17)24-21/h5-6,11-12,14,19H,3-4,7-10,13H2,1-2H3/t14-,19-/m0/s1.

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

[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 378.48 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-[(2S)-2-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92584759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).