2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile

C20H24N6O — CID 87841097

About 2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile

2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile (PubChem CID 87841097) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile
• PubChem CID: 87841097
• Molecular Formula: C20H24N6O
• Molecular Weight: 364.45 g/mol
• Exact Mass: 364.20
• IUPAC Name: 2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile
• SMILES: C#C[C@H]1CC[C@H](C#N)N1C(=O)CNC(C)(C)CNc1nc(C)ccc1C#N
• InChI: InChI=1S/C20H24N6O/c1-5-16-8-9-17(11-22)26(16)18(27)12-24-20(3,4)13-23-19-15(10-21)7-6-14(2)25-19/h1,6-7,16-17,24H,8-9,12-13H2,2-4H3,(H,23,25)/t16-,17+/m0/s1
• InChIKey: BLZAGFMIBKLPJZ-DLBZAZTESA-N
• XLogP: 1.56
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.45
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile?

The IUPAC name of 2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile (CID 87841097) is 2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile?

The canonical SMILES for 2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile is C#C[C@H]1CC[C@H](C#N)N1C(=O)CNC(C)(C)CNc1nc(C)ccc1C#N.

What is the InChIKey of 2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile?

The InChIKey is BLZAGFMIBKLPJZ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24N6O/c1-5-16-8-9-17(11-22)26(16)18(27)12-24-20(3,4)13-23-19-15(10-21)7-6-14(2)25-19/h1,6-7,16-17,24H,8-9,12-13H2,2-4H3,(H,23,25)/t16-,17+/m0/s1.

What are the key properties of 2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile?

2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile has a molecular weight of 364.45 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2R,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 87841097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).