8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

C48H35ClN12O2S2 — CID 157469965

IUPAC8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H19N7OS.C22H16ClN5OS/c1-16(32-24-23-25(28-14-27-24)35-15-29-23)21-12-17-6-5-9-20(18-10-11-30-31-13-18)22(17)26(34)33(21)19-7-3-2-4-8-19;1-13(27-20-19-21(25-11-24-20)30-12-26-19)17-10-14-6-5-9-16(23)18(14)22(29)28(17)15-7-3-2-4-8-15/h2-16H,1H3,(H,27,28,32);2-13H,1H3,(H,24,25,27)/t16-;13-/m00/s1
InChIKeyBUXMLWWGWULVSG-HQUXEWOTSA-N
MW911.48 g/mol
LogP10.24
Rot. Bonds9

About 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one

8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 157469965) has the molecular formula C48H35ClN12O2S2 and a molecular weight of 911.48 g/mol. Its IUPAC name is 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
PubChem CID157469965
Molecular FormulaC48H35ClN12O2S2
Molecular Weight911.48 g/mol
Exact Mass910.21
IUPAC Name8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H19N7OS.C22H16ClN5OS/c1-16(32-24-23-25(28-14-27-24)35-15-29-23)21-12-17-6-5-9-20(18-10-11-30-31-13-18)22(17)26(34)33(21)19-7-3-2-4-8-19;1-13(27-20-19-21(25-11-24-20)30-12-26-19)17-10-14-6-5-9-16(23)18(14)22(29)28(17)15-7-3-2-4-8-15/h2-16H,1H3,(H,27,28,32);2-13H,1H3,(H,24,25,27)/t16-;13-/m00/s1
InChIKeyBUXMLWWGWULVSG-HQUXEWOTSA-N
XLogP10.24
TPSA171.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.48
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one with MolForge

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Related Compounds

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
N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58009019
2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235843
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235845
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one
CID 71235873
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
8-Chloro-2-(3-fluorophenyl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043979
8-Chloro-2-(3-fluorophenyl)-3-[1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one
CID 78043996
3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 157098388
8-chloro-2-cyclopropyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one
CID 157557166
N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide
CID 158959302
8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 160499894

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (CID 157469965) is 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is BUXMLWWGWULVSG-HQUXEWOTSA-N. The full InChI is InChI=1S/C26H19N7OS.C22H16ClN5OS/c1-16(32-24-23-25(28-14-27-24)35-15-29-23)21-12-17-6-5-9-20(18-10-11-30-31-13-18)22(17)26(34)33(21)19-7-3-2-4-8-19;1-13(27-20-19-21(25-11-24-20)30-12-26-19)17-10-14-6-5-9-16(23)18(14)22(29)28(17)15-7-3-2-4-8-15/h2-16H,1H3,(H,27,28,32);2-13H,1H3,(H,24,25,27)/t16-;13-/m00/s1.
What are the key properties of 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 911.48 g/mol, XLogP of 10.24, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 157469965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).