5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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

C46H32F12N12O3 — CID 162012397

About 5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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

5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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 162012397) has the molecular formula C46H32F12N12O3 and a molecular weight of 1028.82 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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: 5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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: 162012397
• Molecular Formula: C46H32F12N12O3
• Molecular Weight: 1028.82 g/mol
• Exact Mass: 1028.25
• IUPAC Name: 5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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(F)cc2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)[nH]c(=O)c21.CC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)ncc21
• InChI: InChI=1S/C23H16F6N6O2.C23H16F6N6O/c1-21(11-2-4-12(24)5-3-11)15-17(34-20(21)37)32-16(33-19(15)36)14-10-35-9-8-30-18(35)13(31-14)6-7-22(25,26)23(27,28)29;1-21(12-2-4-13(24)5-3-12)14-10-31-18(33-17(14)34-20(21)36)16-11-35-9-8-30-19(35)15(32-16)6-7-22(25,26)23(27,28)29/h2-5,8-10H,6-7H2,1H3,(H2,32,33,34,36,37);2-5,8-11H,6-7H2,1H3,(H,31,33,34,36)
• InChIKey: YTQMKZTYVMVADH-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 190.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.82
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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 5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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 162012397) is 5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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 5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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 5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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(F)cc2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)[nH]c(=O)c21.CC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3cn4ccnc4c(CCC(F)(F)C(F)(F)F)n3)ncc21.

What is the InChIKey of 5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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 YTQMKZTYVMVADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N6O2.C23H16F6N6O/c1-21(11-2-4-12(24)5-3-11)15-17(34-20(21)37)32-16(33-19(15)36)14-10-35-9-8-30-18(35)13(31-14)6-7-22(25,26)23(27,28)29;1-21(12-2-4-13(24)5-3-12)14-10-31-18(33-17(14)34-20(21)36)16-11-35-9-8-30-19(35)15(32-16)6-7-22(25,26)23(27,28)29/h2-5,8-10H,6-7H2,1H3,(H2,32,33,34,36,37);2-5,8-11H,6-7H2,1H3,(H,31,33,34,36).

What are the key properties of 5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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?

5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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 1028.82 g/mol, XLogP of 8.72, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione;5-(4-fluorophenyl)-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 162012397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).