1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one

C14H17IN6O — CID 118519790

About 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118519790) has the molecular formula C14H17IN6O and a molecular weight of 412.24 g/mol. Its IUPAC name is 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 118519790
• Molecular Formula: C14H17IN6O
• Molecular Weight: 412.24 g/mol
• Exact Mass: 412.05
• IUPAC Name: 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(Cn2nc(I)c3c(N)ncnc32)C1
• InChI: InChI=1S/C14H17IN6O/c1-2-10(22)20-5-3-4-9(6-20)7-21-14-11(12(15)19-21)13(16)17-8-18-14/h2,8-9H,1,3-7H2,(H2,16,17,18)
• InChIKey: PHLTWSYGQKQRGZ-UHFFFAOYSA-N
• XLogP: 1.44
• 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	412.24
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one (CID 118519790) is 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Cn2nc(I)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is PHLTWSYGQKQRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN6O/c1-2-10(22)20-5-3-4-9(6-20)7-21-14-11(12(15)19-21)13(16)17-8-18-14/h2,8-9H,1,3-7H2,(H2,16,17,18).

What are the key properties of 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 412.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118519790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).