1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline

C27H21FN4O2S — CID 148698982

IUPAC1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline
SMILESCc1cc(-c2c(C)ccnc2F)ccc1-c1nccc2cc(S(=O)(=O)Cc3ccncn3)ccc12
InChIInChI=1S/C27H21FN4O2S/c1-17-7-11-31-27(28)25(17)20-3-5-23(18(2)13-20)26-24-6-4-22(14-19(24)8-12-30-26)35(33,34)15-21-9-10-29-16-32-21/h3-14,16H,15H2,1-2H3
InChIKeyNUZHPKMGRWRNPQ-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.48
Rot. Bonds5

About 1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline

1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline (PubChem CID 148698982) has the molecular formula C27H21FN4O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline.

Molecular Properties

Compound Name1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline
PubChem CID148698982
Molecular FormulaC27H21FN4O2S
Molecular Weight484.56 g/mol
Exact Mass484.14
IUPAC Name1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline
SMILESCc1cc(-c2c(C)ccnc2F)ccc1-c1nccc2cc(S(=O)(=O)Cc3ccncn3)ccc12
InChIInChI=1S/C27H21FN4O2S/c1-17-7-11-31-27(28)25(17)20-3-5-23(18(2)13-20)26-24-6-4-22(14-19(24)8-12-30-26)35(33,34)15-21-9-10-29-16-32-21/h3-14,16H,15H2,1-2H3
InChIKeyNUZHPKMGRWRNPQ-UHFFFAOYSA-N
XLogP5.48
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline?
The IUPAC name of 1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline (CID 148698982) is 1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline.
What is the SMILES notation for 1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline?
The canonical SMILES for 1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline is Cc1cc(-c2c(C)ccnc2F)ccc1-c1nccc2cc(S(=O)(=O)Cc3ccncn3)ccc12.
What is the InChIKey of 1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline?
The InChIKey is NUZHPKMGRWRNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2S/c1-17-7-11-31-27(28)25(17)20-3-5-23(18(2)13-20)26-24-6-4-22(14-19(24)8-12-30-26)35(33,34)15-21-9-10-29-16-32-21/h3-14,16H,15H2,1-2H3.
What are the key properties of 1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline?
1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline has a molecular weight of 484.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline is sourced from PubChem (CID 148698982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).