2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

C26H20FN7OS — CID 78043977

IUPAC2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C26H20FN7OS/c1-15(32-24-23-25(29-13-28-24)36-14-30-23)21-9-16-5-3-8-20(17-11-31-33(2)12-17)22(16)26(35)34(21)19-7-4-6-18(27)10-19/h3-15H,1-2H3,(H,28,29,32)
InChIKeyKQMYVTQFBLUGMS-UHFFFAOYSA-N
MW497.56 g/mol
LogP5.10
Rot. Bonds5

About 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 78043977) has the molecular formula C26H20FN7OS and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
PubChem CID78043977
Molecular FormulaC26H20FN7OS
Molecular Weight497.56 g/mol
Exact Mass497.14
IUPAC Name2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C26H20FN7OS/c1-15(32-24-23-25(29-13-28-24)36-14-30-23)21-9-16-5-3-8-20(17-11-31-33(2)12-17)22(16)26(35)34(21)19-7-4-6-18(27)10-19/h3-15H,1-2H3,(H,28,29,32)
InChIKeyKQMYVTQFBLUGMS-UHFFFAOYSA-N
XLogP5.10
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

US11098041, Example 132
CID 121249676
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235861
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-4-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003714
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003719
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004022
3-amino-6-[2-(dimethylamino)ethylamino]-N-[(E)-(3-methylimidazol-4-yl)methylideneamino]-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 52920590
3-[[[4-(6-Methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzamide
CID 70684848
N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58008546
N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58008691
3-[[4-Amino-3-(2-amino-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008720
N-[6-[4-amino-1-[(8-methyl-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58008797
N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58008802

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (CID 78043977) is 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is CC(Nc1ncnc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is KQMYVTQFBLUGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7OS/c1-15(32-24-23-25(29-13-28-24)36-14-30-23)21-9-16-5-3-8-20(17-11-31-33(2)12-17)22(16)26(35)34(21)19-7-4-6-18(27)10-19/h3-15H,1-2H3,(H,28,29,32).
What are the key properties of 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 497.56 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 78043977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).