[6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane

C17H11ClF4IN6OP — CID 172584400

About [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane

[6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane (PubChem CID 172584400) has the molecular formula C17H11ClF4IN6OP and a molecular weight of 584.64 g/mol. Its IUPAC name is [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane.

Molecular Properties

• Compound Name: [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane
• PubChem CID: 172584400
• Molecular Formula: C17H11ClF4IN6OP
• Molecular Weight: 584.64 g/mol
• Exact Mass: 583.94
• IUPAC Name: [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane
• SMILES: Cn1cc(C(F)(F)F)nc1-c1ccc(COc2nc(Cl)nc3c2cnn3PI)cc1F
• InChI: InChI=1S/C17H11ClF4IN6OP/c1-28-6-12(17(20,21)22)25-13(28)9-3-2-8(4-11(9)19)7-30-15-10-5-24-29(31-23)14(10)26-16(18)27-15/h2-6,31H,7H2,1H3
• InChIKey: CYTISQTXDQDJCH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 70.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane?

The IUPAC name of [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane (CID 172584400) is [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane.

What is the SMILES notation for [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane?

The canonical SMILES for [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane is Cn1cc(C(F)(F)F)nc1-c1ccc(COc2nc(Cl)nc3c2cnn3PI)cc1F.

What is the InChIKey of [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane?

The InChIKey is CYTISQTXDQDJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4IN6OP/c1-28-6-12(17(20,21)22)25-13(28)9-3-2-8(4-11(9)19)7-30-15-10-5-24-29(31-23)14(10)26-16(18)27-15/h2-6,31H,7H2,1H3.

What are the key properties of [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane?

[6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane has a molecular weight of 584.64 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-4-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methoxy]pyrazolo[5,4-d]pyrimidin-1-yl]-iodophosphane is sourced from PubChem (CID 172584400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).