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

C24H16F6N8O — CID 129021751

IUPAC6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile
SMILESCC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3cn4cc(C#N)nc4c(CCC(F)(F)C(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C24H16F6N8O/c1-22(11-2-4-12(25)5-3-11)16-17(32)35-18(36-19(16)37-21(22)39)15-10-38-9-13(8-31)33-20(38)14(34-15)6-7-23(26,27)24(28,29)30/h2-5,9-10H,6-7H2,1H3,(H3,32,35,36,37,39)
InChIKeyUMZGANRREAPUAL-UHFFFAOYSA-N
MW546.44 g/mol
LogP4.17
Rot. Bonds5

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

6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile (PubChem CID 129021751) has the molecular formula C24H16F6N8O and a molecular weight of 546.44 g/mol. Its IUPAC name is 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile
PubChem CID129021751
Molecular FormulaC24H16F6N8O
Molecular Weight546.44 g/mol
Exact Mass546.14
IUPAC Name6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile
SMILESCC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3cn4cc(C#N)nc4c(CCC(F)(F)C(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C24H16F6N8O/c1-22(11-2-4-12(25)5-3-11)16-17(32)35-18(36-19(16)37-21(22)39)15-10-38-9-13(8-31)33-20(38)14(34-15)6-7-23(26,27)24(28,29)30/h2-5,9-10H,6-7H2,1H3,(H3,32,35,36,37,39)
InChIKeyUMZGANRREAPUAL-UHFFFAOYSA-N
XLogP4.17
TPSA134.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile?
The IUPAC name of 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile (CID 129021751) is 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile?
The canonical SMILES for 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile is CC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3cn4cc(C#N)nc4c(CCC(F)(F)C(F)(F)F)n3)nc(N)c21.
What is the InChIKey of 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile?
The InChIKey is UMZGANRREAPUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N8O/c1-22(11-2-4-12(25)5-3-11)16-17(32)35-18(36-19(16)37-21(22)39)15-10-38-9-13(8-31)33-20(38)14(34-15)6-7-23(26,27)24(28,29)30/h2-5,9-10H,6-7H2,1H3,(H3,32,35,36,37,39).
What are the key properties of 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile?
6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile has a molecular weight of 546.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carbonitrile is sourced from PubChem (CID 129021751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).