1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C24H23FN6O2S — CID 130342360

About 1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130342360) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 130342360
• Molecular Formula: C24H23FN6O2S
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.16
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3csc(COc4ccc(F)cc4)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H23FN6O2S/c1-2-20(32)30-9-3-4-17(11-30)31-24-21(23(26)27-14-28-24)22(29-31)15-10-19(34-13-15)12-33-18-7-5-16(25)6-8-18/h2,5-8,10,13-14,17H,1,3-4,9,11-12H2,(H2,26,27,28)/t17-/m1/s1
• InChIKey: INIXTZIEJTWZBL-QGZVFWFLSA-N
• XLogP: 4.20
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130342360) is 1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3csc(COc4ccc(F)cc4)c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is INIXTZIEJTWZBL-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c1-2-20(32)30-9-3-4-17(11-30)31-24-21(23(26)27-14-28-24)22(29-31)15-10-19(34-13-15)12-33-18-7-5-16(25)6-8-18/h2,5-8,10,13-14,17H,1,3-4,9,11-12H2,(H2,26,27,28)/t17-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 478.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[5-[(4-fluorophenoxy)methyl]thiophen-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130342360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).