1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

C17H26N6O — CID 95851356

About 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 95851356) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
• PubChem CID: 95851356
• Molecular Formula: C17H26N6O
• Molecular Weight: 330.44 g/mol
• Exact Mass: 330.22
• IUPAC Name: 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CC[C@H](c2nn(CCN(C)C)c3nccnc23)C1
• InChI: InChI=1S/C17H26N6O/c1-12(2)17(24)22-8-5-13(11-22)14-15-16(19-7-6-18-15)23(20-14)10-9-21(3)4/h6-7,12-13H,5,8-11H2,1-4H3/t13-/m0/s1
• InChIKey: RJXXEWWUTPXZDS-ZDUSSCGKSA-N
• XLogP: 1.36
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.44
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 95851356) is 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC[C@H](c2nn(CCN(C)C)c3nccnc23)C1.

What is the InChIKey of 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?

The InChIKey is RJXXEWWUTPXZDS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N6O/c1-12(2)17(24)22-8-5-13(11-22)14-15-16(19-7-6-18-15)23(20-14)10-9-21(3)4/h6-7,12-13H,5,8-11H2,1-4H3/t13-/m0/s1.

What are the key properties of 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?

1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 330.44 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 95851356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).