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

C21H22FIN6S — CID 145046860

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

(Z)-[4-amino-2-[4-ethyl-3-[(2-fluorophenyl)methyl]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol (PubChem CID 145046860) has the molecular formula C21H22FIN6S and a molecular weight of 536.42 g/mol. Its IUPAC name is (Z)-[4-amino-2-[4-ethyl-3-[(2-fluorophenyl)methyl]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol.

Molecular Properties

• Compound Name: (Z)-[4-amino-2-[4-ethyl-3-[(2-fluorophenyl)methyl]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol
• PubChem CID: 145046860
• Molecular Formula: C21H22FIN6S
• Molecular Weight: 536.42 g/mol
• Exact Mass: 536.07
• IUPAC Name: (Z)-[4-amino-2-[4-ethyl-3-[(2-fluorophenyl)methyl]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol
• SMILES: CCc1cn(-c2nc(N)c3c(n2)N/C(=C(/S)I)C3(C)C)nc1Cc1ccccc1F
• InChI: InChI=1S/C21H22FIN6S/c1-4-11-10-29(28-14(11)9-12-7-5-6-8-13(12)22)20-26-18(24)15-19(27-20)25-16(17(23)30)21(15,2)3/h5-8,10,30H,4,9H2,1-3H3,(H3,24,25,26,27)/b17-16+
• InChIKey: NQDLINMSGGETIK-WUKNDPDISA-N
• XLogP: 4.77
• TPSA: 81.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.42
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-[4-amino-2-[4-ethyl-3-[(2-fluorophenyl)methyl]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol?

The IUPAC name of (Z)-[4-amino-2-[4-ethyl-3-[(2-fluorophenyl)methyl]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol (CID 145046860) is (Z)-[4-amino-2-[4-ethyl-3-[(2-fluorophenyl)methyl]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol.

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

The canonical SMILES for (Z)-[4-amino-2-[4-ethyl-3-[(2-fluorophenyl)methyl]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol is CCc1cn(-c2nc(N)c3c(n2)N/C(=C(/S)I)C3(C)C)nc1Cc1ccccc1F.

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

The InChIKey is NQDLINMSGGETIK-WUKNDPDISA-N. The full InChI is InChI=1S/C21H22FIN6S/c1-4-11-10-29(28-14(11)9-12-7-5-6-8-13(12)22)20-26-18(24)15-19(27-20)25-16(17(23)30)21(15,2)3/h5-8,10,30H,4,9H2,1-3H3,(H3,24,25,26,27)/b17-16+.

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

(Z)-[4-amino-2-[4-ethyl-3-[(2-fluorophenyl)methyl]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol has a molecular weight of 536.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[4-amino-2-[4-ethyl-3-[(2-fluorophenyl)methyl]pyrazol-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-ylidene]-iodomethanethiol is sourced from PubChem (CID 145046860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).