1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline

C27H19ClFN3O2S — CID 147607491

IUPAC1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline
SMILESCc1cc(-c2ccc(Cl)c(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Cc3ccncn3)ccc12
InChIInChI=1S/C27H19ClFN3O2S/c1-17-12-18(19-3-7-25(28)26(29)14-19)2-5-23(17)27-24-6-4-22(13-20(24)8-11-31-27)35(33,34)15-21-9-10-30-16-32-21/h2-14,16H,15H2,1H3
InChIKeyGBIQKEDUZMHFSR-UHFFFAOYSA-N
MW503.99 g/mol
LogP6.43
Rot. Bonds5

About 1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline

1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline (PubChem CID 147607491) has the molecular formula C27H19ClFN3O2S and a molecular weight of 503.99 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline.

Molecular Properties

Compound Name1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline
PubChem CID147607491
Molecular FormulaC27H19ClFN3O2S
Molecular Weight503.99 g/mol
Exact Mass503.09
IUPAC Name1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline
SMILESCc1cc(-c2ccc(Cl)c(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Cc3ccncn3)ccc12
InChIInChI=1S/C27H19ClFN3O2S/c1-17-12-18(19-3-7-25(28)26(29)14-19)2-5-23(17)27-24-6-4-22(13-20(24)8-11-31-27)35(33,34)15-21-9-10-30-16-32-21/h2-14,16H,15H2,1H3
InChIKeyGBIQKEDUZMHFSR-UHFFFAOYSA-N
XLogP6.43
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-Aminopyrimidin-4-yl)-4-(4-propan-2-ylsulfonylphenyl)isoquinolin-1-amine
CID 91800632
1-(3'-fluoro-3-methyl-[1,1'-biphenyl]-4-yl)-N-(pyrimidin-4-yl)isoquinoline-6-sulfonamide
CID 86687630
1-[2-chloro-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 89613399
1-(4-chloro-2-methylphenyl)-N-(pyrimidin-4-yl)isoquinoline-6-sulfonamide
CID 86687629
1-(3'-fluoro-[1,1'-biphenyl]-4-yl)-N-(pyrimidin-4-yl)isoquinoline-6-sulfonamide
CID 86687676
4-[4-Chloro-2-(4-methylsulfonylphenyl)phenyl]-2-(trifluoromethyl)pyrimidine
CID 91196577
4-[5-chloro-4-(3-fluorophenyl)-2-methylphenyl]-N-(5-fluoro-2-pyridinyl)quinazoline-7-sulfonamide
CID 121337144
1-[4-(3-fluorophenyl)-2-methylphenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide
CID 145590413
4-[[5-[2-Methylsulfonyl-4-(trifluoromethyl)phenyl]naphthalen-2-yl]sulfonylmethyl]pyrimidine
CID 146948424
4-[2-[[3-[(2-chlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
CID 147085882
1-[4-(2-Fluoro-4-methyl-3-pyridinyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline
CID 148698982
4-[2-[[3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
CID 148782345

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline?
The IUPAC name of 1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline (CID 147607491) is 1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline.
What is the SMILES notation for 1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline?
The canonical SMILES for 1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline is Cc1cc(-c2ccc(Cl)c(F)c2)ccc1-c1nccc2cc(S(=O)(=O)Cc3ccncn3)ccc12.
What is the InChIKey of 1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline?
The InChIKey is GBIQKEDUZMHFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O2S/c1-17-12-18(19-3-7-25(28)26(29)14-19)2-5-23(17)27-24-6-4-22(13-20(24)8-11-31-27)35(33,34)15-21-9-10-30-16-32-21/h2-14,16H,15H2,1H3.
What are the key properties of 1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline?
1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline has a molecular weight of 503.99 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-fluorophenyl)-2-methylphenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline is sourced from PubChem (CID 147607491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).