4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C23H17F5IN7O — CID 118567178

About 4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118567178) has the molecular formula C23H17F5IN7O and a molecular weight of 629.33 g/mol. Its IUPAC name is 4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 118567178
• Molecular Formula: C23H17F5IN7O
• Molecular Weight: 629.33 g/mol
• Exact Mass: 629.05
• IUPAC Name: 4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(c2ccc(I)cc2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)nc(N)c21
• InChI: InChI=1S/C23H17F5IN7O/c1-21(11-2-4-12(29)5-3-11)15-16(30)33-17(34-18(15)35-20(21)37)14-10-36-9-8-31-19(36)13(32-14)6-7-22(24,25)23(26,27)28/h2-5,8-10H,6-7H2,1H3,(H3,30,33,34,35,37)
• InChIKey: ODFAWXLHSUANSU-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 111.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.33
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118567178) is 4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccc(I)cc2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)nc(N)c21.

What is the InChIKey of 4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is ODFAWXLHSUANSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5IN7O/c1-21(11-2-4-12(29)5-3-11)15-16(30)33-17(34-18(15)35-20(21)37)14-10-36-9-8-31-19(36)13(32-14)6-7-22(24,25)23(26,27)28/h2-5,8-10H,6-7H2,1H3,(H3,30,33,34,35,37).

What are the key properties of 4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 629.33 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-(4-iodophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118567178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).