3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one

C79H65Cl5F5N23O4 — CID 157460478

IUPAC3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1nc(Cl)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(F)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1ncc(C(F)(F)F)c(N)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc(F)[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C22H17ClF3N5O.C19H16Cl2N6O.2C19H16ClFN6O/c1-12(29-21-28-11-15(19(27)30-21)22(24,25)26)17-10-13-6-5-9-16(23)18(13)20(32)31(17)14-7-3-2-4-8-14;1-9(24-17-15-16(23-8-22-15)25-19(21)26-17)13-7-10-3-2-4-12(20)14(10)18(28)27(13)11-5-6-11;1-9(24-16-15-17(23-8-22-16)26-19(21)25-15)13-7-10-3-2-4-12(20)14(10)18(28)27(13)11-5-6-11;1-9(24-17-15-16(23-8-22-15)25-19(21)26-17)13-7-10-3-2-4-12(20)14(10)18(28)27(13)11-5-6-11/h2-12H,1H3,(H3,27,28,29,30);3*2-4,7-9,11H,5-6H2,1H3,(H2,22,23,24,25,26)/t12-;3*9-/m0000/s1
InChIKeyBTWBMKIZEHUWOC-NBHFNBPESA-N
MW1672.80 g/mol
LogP17.63
Rot. Bonds16

About 3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one

3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one (PubChem CID 157460478) has the molecular formula C79H65Cl5F5N23O4 and a molecular weight of 1672.80 g/mol. Its IUPAC name is 3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one
PubChem CID157460478
Molecular FormulaC79H65Cl5F5N23O4
Molecular Weight1672.80 g/mol
Exact Mass1669.40
IUPAC Name3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1nc(Cl)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(F)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1ncc(C(F)(F)F)c(N)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc(F)[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C22H17ClF3N5O.C19H16Cl2N6O.2C19H16ClFN6O/c1-12(29-21-28-11-15(19(27)30-21)22(24,25)26)17-10-13-6-5-9-16(23)18(13)20(32)31(17)14-7-3-2-4-8-14;1-9(24-17-15-16(23-8-22-15)25-19(21)26-17)13-7-10-3-2-4-12(20)14(10)18(28)27(13)11-5-6-11;1-9(24-16-15-17(23-8-22-16)26-19(21)25-15)13-7-10-3-2-4-12(20)14(10)18(28)27(13)11-5-6-11;1-9(24-17-15-16(23-8-22-15)25-19(21)26-17)13-7-10-3-2-4-12(20)14(10)18(28)27(13)11-5-6-11/h2-12H,1H3,(H3,27,28,29,30);3*2-4,7-9,11H,5-6H2,1H3,(H2,22,23,24,25,26)/t12-;3*9-/m0000/s1
InChIKeyBTWBMKIZEHUWOC-NBHFNBPESA-N
XLogP17.63
TPSA351.30 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001672.80
LogP ≤ 517.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze 3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one (CID 157460478) is 3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one is C[C@H](Nc1nc(Cl)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(F)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1ncc(C(F)(F)F)c(N)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc(F)[nH]c12)c1cc2cccc(Cl)c2c(=O)n1C1CC1.
What is the InChIKey of 3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one?
The InChIKey is BTWBMKIZEHUWOC-NBHFNBPESA-N. The full InChI is InChI=1S/C22H17ClF3N5O.C19H16Cl2N6O.2C19H16ClFN6O/c1-12(29-21-28-11-15(19(27)30-21)22(24,25)26)17-10-13-6-5-9-16(23)18(13)20(32)31(17)14-7-3-2-4-8-14;1-9(24-17-15-16(23-8-22-15)25-19(21)26-17)13-7-10-3-2-4-12(20)14(10)18(28)27(13)11-5-6-11;1-9(24-16-15-17(23-8-22-16)26-19(21)25-15)13-7-10-3-2-4-12(20)14(10)18(28)27(13)11-5-6-11;1-9(24-17-15-16(23-8-22-15)25-19(21)26-17)13-7-10-3-2-4-12(20)14(10)18(28)27(13)11-5-6-11/h2-12H,1H3,(H3,27,28,29,30);3*2-4,7-9,11H,5-6H2,1H3,(H2,22,23,24,25,26)/t12-;3*9-/m0000/s1.
What are the key properties of 3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one?
3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one has a molecular weight of 1672.80 g/mol, XLogP of 17.63, 16 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one is sourced from PubChem (CID 157460478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).