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

C23H17F3N6OS — CID 71232624

IUPAC3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
SMILESC[C@H](Nc1nc(N)nc2scnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H17F3N6OS/c1-12(29-19-18-20(34-11-28-18)31-22(27)30-19)16-10-13-6-5-9-15(23(24,25)26)17(13)21(33)32(16)14-7-3-2-4-8-14/h2-12H,1H3,(H3,27,29,30,31)/t12-/m0/s1
InChIKeyWOFHOGFMFLFESE-LBPRGKRZSA-N
MW482.49 g/mol
LogP5.16
Rot. Bonds4

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

3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one (PubChem CID 71232624) has the molecular formula C23H17F3N6OS and a molecular weight of 482.49 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
PubChem CID71232624
Molecular FormulaC23H17F3N6OS
Molecular Weight482.49 g/mol
Exact Mass482.11
IUPAC Name3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
SMILESC[C@H](Nc1nc(N)nc2scnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H17F3N6OS/c1-12(29-19-18-20(34-11-28-18)31-22(27)30-19)16-10-13-6-5-9-15(23(24,25)26)17(13)21(33)32(16)14-7-3-2-4-8-14/h2-12H,1H3,(H3,27,29,30,31)/t12-/m0/s1
InChIKeyWOFHOGFMFLFESE-LBPRGKRZSA-N
XLogP5.16
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(4-aminothieno[2,3-d]pyrimidin-5-yl)-N-phenylnaphthalene-1-carboxamide
CID 86302541
Thienopyrimidine deriv. 7
CID 6539969
N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127025790
N-[3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 49838621
3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 49839465
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
(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide
CID 101043725
N-[4-methyl-3-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90456801
N-[4-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 25138097
N-(2,4-dimethylphenyl)-4-[(9H-purin-6-ylsulfanyl)methyl]benzamide
CID 980156
N-cyclohexyl-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4151113

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one (CID 71232624) is 3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one is C[C@H](Nc1nc(N)nc2scnc12)c1cc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
The InChIKey is WOFHOGFMFLFESE-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H17F3N6OS/c1-12(29-19-18-20(34-11-28-18)31-22(27)30-19)16-10-13-6-5-9-15(23(24,25)26)17(13)21(33)32(16)14-7-3-2-4-8-14/h2-12H,1H3,(H3,27,29,30,31)/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one?
3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 482.49 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 71232624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).