5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile

C25H18F5N7O — CID 145194319

IUPAC5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
SMILESCc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ccnc5c(CCC(F)(F)C(F)(F)F)n4)nc(C#N)c32)cc1
InChIInChI=1S/C25H18F5N7O/c1-13-3-5-14(6-4-13)23(2)18-16(11-31)34-19(35-20(18)36-22(23)38)17-12-37-10-9-32-21(37)15(33-17)7-8-24(26,27)25(28,29)30/h3-6,9-10,12H,7-8H2,1-2H3,(H,34,35,36,38)
InChIKeyFGXNXCNZNDIZGW-UHFFFAOYSA-N
MW527.46 g/mol
LogP4.75
Rot. Bonds5

About 5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile

5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (PubChem CID 145194319) has the molecular formula C25H18F5N7O and a molecular weight of 527.46 g/mol. Its IUPAC name is 5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
PubChem CID145194319
Molecular FormulaC25H18F5N7O
Molecular Weight527.46 g/mol
Exact Mass527.15
IUPAC Name5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
SMILESCc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ccnc5c(CCC(F)(F)C(F)(F)F)n4)nc(C#N)c32)cc1
InChIInChI=1S/C25H18F5N7O/c1-13-3-5-14(6-4-13)23(2)18-16(11-31)34-19(35-20(18)36-22(23)38)17-12-37-10-9-32-21(37)15(33-17)7-8-24(26,27)25(28,29)30/h3-6,9-10,12H,7-8H2,1-2H3,(H,34,35,36,38)
InChIKeyFGXNXCNZNDIZGW-UHFFFAOYSA-N
XLogP4.75
TPSA108.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The IUPAC name of 5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile (CID 145194319) is 5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile is Cc1ccc(C2(C)C(=O)Nc3nc(-c4cn5ccnc5c(CCC(F)(F)C(F)(F)F)n4)nc(C#N)c32)cc1.
What is the InChIKey of 5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The InChIKey is FGXNXCNZNDIZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N7O/c1-13-3-5-14(6-4-13)23(2)18-16(11-31)34-19(35-20(18)36-22(23)38)17-12-37-10-9-32-21(37)15(33-17)7-8-24(26,27)25(28,29)30/h3-6,9-10,12H,7-8H2,1-2H3,(H,34,35,36,38).
What are the key properties of 5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile?
5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile has a molecular weight of 527.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(4-methylphenyl)-6-oxo-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 145194319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).