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

C23H22N6OS — CID 158821524

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

1-[3-[4-amino-3-(5-phenylthiophen-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 158821524) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(5-phenylthiophen-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(5-phenylthiophen-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 158821524
• Molecular Formula: C23H22N6OS
• Molecular Weight: 430.54 g/mol
• Exact Mass: 430.16
• IUPAC Name: 1-[3-[4-amino-3-(5-phenylthiophen-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3csc(-c4ccccc4)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C23H22N6OS/c1-2-19(30)28-10-6-9-17(12-28)29-23-20(22(24)25-14-26-23)21(27-29)16-11-18(31-13-16)15-7-4-3-5-8-15/h2-5,7-8,11,13-14,17H,1,6,9-10,12H2,(H2,24,25,26)
• InChIKey: IVXXOKKLYGBQHC-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.54
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-amino-3-(5-phenylthiophen-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 158821524) is 1-[3-[4-amino-3-(5-phenylthiophen-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-amino-3-(5-phenylthiophen-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3csc(-c4ccccc4)c3)c3c(N)ncnc32)C1.

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

The InChIKey is IVXXOKKLYGBQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-2-19(30)28-10-6-9-17(12-28)29-23-20(22(24)25-14-26-23)21(27-29)16-11-18(31-13-16)15-7-4-3-5-8-15/h2-5,7-8,11,13-14,17H,1,6,9-10,12H2,(H2,24,25,26).

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

1-[3-[4-amino-3-(5-phenylthiophen-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 430.54 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(5-phenylthiophen-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158821524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).