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

C23H16ClF6N7O — CID 118567058

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

4-amino-2-[3-chloro-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118567058) has the molecular formula C23H16ClF6N7O and a molecular weight of 555.87 g/mol. Its IUPAC name is 4-amino-2-[3-chloro-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-[3-chloro-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 118567058
• Molecular Formula: C23H16ClF6N7O
• Molecular Weight: 555.87 g/mol
• Exact Mass: 555.10
• IUPAC Name: 4-amino-2-[3-chloro-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3cn4c(Cl)cnc4c(CCC(F)(F)C(F)(F)F)n3)nc(N)c21
• InChI: InChI=1S/C23H16ClF6N7O/c1-21(10-2-4-11(25)5-3-10)15-16(31)34-17(35-18(15)36-20(21)38)13-9-37-14(24)8-32-19(37)12(33-13)6-7-22(26,27)23(28,29)30/h2-5,8-9H,6-7H2,1H3,(H3,31,34,35,36,38)
• InChIKey: OCQLEQMUCKGEAF-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 111.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.87
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[3-chloro-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118567058) is 4-amino-2-[3-chloro-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 4-amino-2-[3-chloro-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3cn4c(Cl)cnc4c(CCC(F)(F)C(F)(F)F)n3)nc(N)c21.

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

The InChIKey is OCQLEQMUCKGEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF6N7O/c1-21(10-2-4-11(25)5-3-10)15-16(31)34-17(35-18(15)36-20(21)38)13-9-37-14(24)8-32-19(37)12(33-13)6-7-22(26,27)23(28,29)30/h2-5,8-9H,6-7H2,1H3,(H3,31,34,35,36,38).

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

4-amino-2-[3-chloro-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 555.87 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[3-chloro-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118567058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).