1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C17H25N5O — CID 92551631

About 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 92551631) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 92551631
• Molecular Formula: C17H25N5O
• Molecular Weight: 315.42 g/mol
• Exact Mass: 315.21
• IUPAC Name: 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: CC(C)(C)C(=O)N1CC[C@H](c2nn(CCN)c3ncccc23)C1
• InChI: InChI=1S/C17H25N5O/c1-17(2,3)16(23)21-9-6-12(11-21)14-13-5-4-8-19-15(13)22(20-14)10-7-18/h4-5,8,12H,6-7,9-11,18H2,1-3H3/t12-/m0/s1
• InChIKey: QHUQYEALPUYYRO-LBPRGKRZSA-N
• XLogP: 1.75
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.42
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 92551631) is 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC[C@H](c2nn(CCN)c3ncccc23)C1.

What is the InChIKey of 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is QHUQYEALPUYYRO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N5O/c1-17(2,3)16(23)21-9-6-12(11-21)14-13-5-4-8-19-15(13)22(20-14)10-7-18/h4-5,8,12H,6-7,9-11,18H2,1-3H3/t12-/m0/s1.

What are the key properties of 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 315.42 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 92551631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).