1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one

C14H19IN6O — CID 134259429

About 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one

1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one (PubChem CID 134259429) has the molecular formula C14H19IN6O and a molecular weight of 414.25 g/mol. Its IUPAC name is 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one
• PubChem CID: 134259429
• Molecular Formula: C14H19IN6O
• Molecular Weight: 414.25 g/mol
• Exact Mass: 414.07
• IUPAC Name: 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one
• SMILES: CCCC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1
• InChI: InChI=1S/C14H19IN6O/c1-2-4-10(22)20-6-3-5-9(7-20)21-14-11(12(15)19-21)13(16)17-8-18-14/h8-9H,2-7H2,1H3,(H2,16,17,18)/t9-/m1/s1
• InChIKey: SWGFLKMWAOYDRJ-SECBINFHSA-N
• XLogP: 1.98
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.25
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one?

The IUPAC name of 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one (CID 134259429) is 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one.

What is the SMILES notation for 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one?

The canonical SMILES for 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one?

The InChIKey is SWGFLKMWAOYDRJ-SECBINFHSA-N. The full InChI is InChI=1S/C14H19IN6O/c1-2-4-10(22)20-6-3-5-9(7-20)21-14-11(12(15)19-21)13(16)17-8-18-14/h8-9H,2-7H2,1H3,(H2,16,17,18)/t9-/m1/s1.

What are the key properties of 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one?

1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one has a molecular weight of 414.25 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 134259429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).