8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C24H17F3IN5OS — CID 89395504

IUPAC8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2scnc12)c1cc2cccc(CI)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17F3IN5OS/c1-13(32-21-20-22(30-11-29-21)35-12-31-20)18-8-14-4-2-5-15(10-28)19(14)23(34)33(18)17-7-3-6-16(9-17)24(25,26)27/h2-9,11-13H,10H2,1H3,(H,29,30,32)/t13-/m0/s1
InChIKeyXYSIKZJPEKFMPI-ZDUSSCGKSA-N
MW607.40 g/mol
LogP6.52
Rot. Bonds5

About 8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 89395504) has the molecular formula C24H17F3IN5OS and a molecular weight of 607.40 g/mol. Its IUPAC name is 8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID89395504
Molecular FormulaC24H17F3IN5OS
Molecular Weight607.40 g/mol
Exact Mass607.02
IUPAC Name8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2scnc12)c1cc2cccc(CI)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17F3IN5OS/c1-13(32-21-20-22(30-11-29-21)35-12-31-20)18-8-14-4-2-5-15(10-28)19(14)23(34)33(18)17-7-3-6-16(9-17)24(25,26)27/h2-9,11-13H,10H2,1H3,(H,29,30,32)/t13-/m0/s1
InChIKeyXYSIKZJPEKFMPI-ZDUSSCGKSA-N
XLogP6.52
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.40
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 89395504) is 8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is C[C@H](Nc1ncnc2scnc12)c1cc2cccc(CI)c2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is XYSIKZJPEKFMPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H17F3IN5OS/c1-13(32-21-20-22(30-11-29-21)35-12-31-20)18-8-14-4-2-5-15(10-28)19(14)23(34)33(18)17-7-3-6-16(9-17)24(25,26)27/h2-9,11-13H,10H2,1H3,(H,29,30,32)/t13-/m0/s1.
What are the key properties of 8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 607.40 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(iodomethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 89395504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).