2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial

C26H23FN6O2S — CID 166829048

About 2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial

2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial (PubChem CID 166829048) has the molecular formula C26H23FN6O2S and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial.

Molecular Properties

• Compound Name: 2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial
• PubChem CID: 166829048
• Molecular Formula: C26H23FN6O2S
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial
• SMILES: C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ncccc4CC=S)c(F)c3)n3c(N)nccc23)C1
• InChI: InChI=1S/C26H23FN6O2S/c1-2-22(34)32-12-8-18(15-32)23-20-7-11-30-26(28)33(20)24(31-23)17-5-6-21(19(27)14-17)35-25-16(9-13-36)4-3-10-29-25/h2-7,10-11,13-14,18H,1,8-9,12,15H2,(H2,28,30)
• InChIKey: ALHHPEMZJSBGKW-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial?

The IUPAC name of 2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial (CID 166829048) is 2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial.

What is the SMILES notation for 2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial?

The canonical SMILES for 2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial is C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4ncccc4CC=S)c(F)c3)n3c(N)nccc23)C1.

What is the InChIKey of 2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial?

The InChIKey is ALHHPEMZJSBGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2S/c1-2-22(34)32-12-8-18(15-32)23-20-7-11-30-26(28)33(20)24(31-23)17-5-6-21(19(27)14-17)35-25-16(9-13-36)4-3-10-29-25/h2-7,10-11,13-14,18H,1,8-9,12,15H2,(H2,28,30).

What are the key properties of 2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial?

2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial has a molecular weight of 502.58 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-fluorophenoxy]-3-pyridinyl]ethanethial is sourced from PubChem (CID 166829048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).