4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one

C25H34N6O3 — CID 177378157

About 4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one

4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 177378157) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

• Compound Name: 4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one
• PubChem CID: 177378157
• Molecular Formula: C25H34N6O3
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.27
• IUPAC Name: 4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one
• SMILES: Cc1nc(N[C@H]2CCCN(CCCC(=O)N3CCCC3)C2)nnc1-c1ccc2c(c1O)CCO2
• InChI: InChI=1S/C25H34N6O3/c1-17-23(20-8-9-21-19(24(20)33)10-15-34-21)28-29-25(26-17)27-18-6-4-11-30(16-18)12-5-7-22(32)31-13-2-3-14-31/h8-9,18,33H,2-7,10-16H2,1H3,(H,26,27,29)/t18-/m0/s1
• InChIKey: NCUFTRTVTVQRGX-SFHVURJKSA-N
• XLogP: 2.77
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one?

The IUPAC name of 4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 177378157) is 4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one.

What is the SMILES notation for 4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one?

The canonical SMILES for 4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one is Cc1nc(N[C@H]2CCCN(CCCC(=O)N3CCCC3)C2)nnc1-c1ccc2c(c1O)CCO2.

What is the InChIKey of 4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one?

The InChIKey is NCUFTRTVTVQRGX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-17-23(20-8-9-21-19(24(20)33)10-15-34-21)28-29-25(26-17)27-18-6-4-11-30(16-18)12-5-7-22(32)31-13-2-3-14-31/h8-9,18,33H,2-7,10-16H2,1H3,(H,26,27,29)/t18-/m0/s1.

What are the key properties of 4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one?

4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 466.59 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 177378157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).