(Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol

C20H19FIN5S — CID 145046825

About (Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol

(Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol (PubChem CID 145046825) has the molecular formula C20H19FIN5S and a molecular weight of 507.38 g/mol. Its IUPAC name is (Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol.

Molecular Properties

• Compound Name: (Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol
• PubChem CID: 145046825
• Molecular Formula: C20H19FIN5S
• Molecular Weight: 507.38 g/mol
• Exact Mass: 507.04
• IUPAC Name: (Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol
• SMILES: Cc1cn(-c2ncc3c(n2)N/C(=C(/S)I)C3(C)C)nc1Cc1ccccc1F
• InChI: InChI=1S/C20H19FIN5S/c1-11-10-27(26-15(11)8-12-6-4-5-7-14(12)21)19-23-9-13-18(25-19)24-16(17(22)28)20(13,2)3/h4-7,9-10,28H,8H2,1-3H3,(H,23,24,25)/b17-16+
• InChIKey: GIXXVMKOXFQZHH-WUKNDPDISA-N
• XLogP: 4.94
• TPSA: 55.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.38
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol?

The IUPAC name of (Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol (CID 145046825) is (Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol.

What is the SMILES notation for (Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol?

The canonical SMILES for (Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol is Cc1cn(-c2ncc3c(n2)N/C(=C(/S)I)C3(C)C)nc1Cc1ccccc1F.

What is the InChIKey of (Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol?

The InChIKey is GIXXVMKOXFQZHH-WUKNDPDISA-N. The full InChI is InChI=1S/C20H19FIN5S/c1-11-10-27(26-15(11)8-12-6-4-5-7-14(12)21)19-23-9-13-18(25-19)24-16(17(22)28)20(13,2)3/h4-7,9-10,28H,8H2,1-3H3,(H,23,24,25)/b17-16+.

What are the key properties of (Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol?

(Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol has a molecular weight of 507.38 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[2-[3-[(2-fluorophenyl)methyl]-4-methylpyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol is sourced from PubChem (CID 145046825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).