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

C27H20FN7O2S — CID 78044024

IUPAC2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4cccc(F)c4)c(=O)c23)cn1
InChIInChI=1S/C27H20FN7O2S/c1-15(34-24-23-25(32-13-31-24)38-14-33-23)21-9-16-5-3-8-20(17-11-29-27(37-2)30-12-17)22(16)26(36)35(21)19-7-4-6-18(28)10-19/h3-15H,1-2H3,(H,31,32,34)
InChIKeyZNEYUCOMONGWNO-UHFFFAOYSA-N
MW525.57 g/mol
LogP5.17
Rot. Bonds6

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

2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (PubChem CID 78044024) has the molecular formula C27H20FN7O2S and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
PubChem CID78044024
Molecular FormulaC27H20FN7O2S
Molecular Weight525.57 g/mol
Exact Mass525.14
IUPAC Name2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4cccc(F)c4)c(=O)c23)cn1
InChIInChI=1S/C27H20FN7O2S/c1-15(34-24-23-25(32-13-31-24)38-14-33-23)21-9-16-5-3-8-20(17-11-29-27(37-2)30-12-17)22(16)26(36)35(21)19-7-4-6-18(28)10-19/h3-15H,1-2H3,(H,31,32,34)
InChIKeyZNEYUCOMONGWNO-UHFFFAOYSA-N
XLogP5.17
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-2-ylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide
CID 49839934
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-[4-methyl-3-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90456801
3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide
CID 90466694
3-(2-(2-methyl-6-(piperazin-1-yl)pyrimidin-4-ylamino)thiazolo[5,4-b]pyridin-5-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 49838871
N-Cyclopropyl-3-(2-(6-(4-ethylpiperazin-1-yl)pyridin-3-ylamino)thieno[3,2-d]pyrimidin-7-yl)benzamide
CID 52931892
N-cyclopropyl-3-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]benzamide
CID 52931894
US10030016, Example 385
CID 68160351
N-(2-methyl-4-phenylpyrimidin-5-yl)-3-(1,3-thiazol-4-yl)-4-(trifluoromethyl)benzamide
CID 118392513
N-[(1S,2S)-2-[(6-Fluoro-1,3-benzothiazol-2-yl)amino]cyclopentyl]-2-(pyrimidin-2-yl)benzamide
CID 122438706
6-(2-amino-5-(thiazolo[4,5-c]pyridin-7-yl)pyridin-3-yl)-3,4-dihydroisoquinolin-1(2H)-one
CID 122588242
N-[2-(dimethylamino)-5-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)phenyl]naphthalene-1-carboxamide
CID 162643339

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one (CID 78044024) is 2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is COc1ncc(-c2cccc3cc(C(C)Nc4ncnc5scnc45)n(-c4cccc(F)c4)c(=O)c23)cn1.
What is the InChIKey of 2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is ZNEYUCOMONGWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O2S/c1-15(34-24-23-25(32-13-31-24)38-14-33-23)21-9-16-5-3-8-20(17-11-29-27(37-2)30-12-17)22(16)26(36)35(21)19-7-4-6-18(28)10-19/h3-15H,1-2H3,(H,31,32,34).
What are the key properties of 2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one?
2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 525.57 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 78044024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).