3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C111H84Cl5F3N30O5 — CID 157120910

IUPAC3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1nc(F)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc(F)[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H17ClFN5O.2C22H16ClFN6O.C22H18ClN7O.C22H17ClN6O/c1-13(29-22-20-17(25)11-26-21(20)27-12-28-22)18-10-14-6-5-9-16(24)19(14)23(31)30(18)15-7-3-2-4-8-15;1-12(27-19-18-20(26-11-25-19)29-22(24)28-18)16-10-13-6-5-9-15(23)17(13)21(31)30(16)14-7-3-2-4-8-14;2*1-12(27-20-18-19(26-11-25-18)28-22(24)29-20)16-10-13-6-5-9-15(23)17(13)21(31)30(16)14-7-3-2-4-8-14;1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,26,27,28,29);2*2-12H,1H3,(H2,25,26,27,28,29);2-12H,1H3,(H4,24,25,26,27,28,29);2-13H,1H3,(H2,24,25,26,27,28)/t13-;3*12-;13-/m00000/s1
InChIKeyAHYQABGGAJFRGB-PUATWRABSA-N
MW2152.36 g/mol
LogP23.02
Rot. Bonds20

About 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 157120910) has the molecular formula C111H84Cl5F3N30O5 and a molecular weight of 2152.36 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID157120910
Molecular FormulaC111H84Cl5F3N30O5
Molecular Weight2152.36 g/mol
Exact Mass2148.56
IUPAC Name3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1nc(F)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc(F)[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H17ClFN5O.2C22H16ClFN6O.C22H18ClN7O.C22H17ClN6O/c1-13(29-22-20-17(25)11-26-21(20)27-12-28-22)18-10-14-6-5-9-16(24)19(14)23(31)30(18)15-7-3-2-4-8-15;1-12(27-19-18-20(26-11-25-19)29-22(24)28-18)16-10-13-6-5-9-15(23)17(13)21(31)30(16)14-7-3-2-4-8-14;2*1-12(27-20-18-19(26-11-25-18)28-22(24)29-20)16-10-13-6-5-9-15(23)17(13)21(31)30(16)14-7-3-2-4-8-14;1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,26,27,28,29);2*2-12H,1H3,(H2,25,26,27,28,29);2-12H,1H3,(H4,24,25,26,27,28,29);2-13H,1H3,(H2,24,25,26,27,28)/t13-;3*12-;13-/m00000/s1
InChIKeyAHYQABGGAJFRGB-PUATWRABSA-N
XLogP23.02
TPSA455.58 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002152.36
LogP ≤ 523.02
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Analyze 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;7-dimethylphosphoryl-3-[2-[(6,6-dimethylpiperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 172419741
8-chloro-2-(5-fluoro-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118043689
8-chloro-2-(4-fluoro-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118043721
8-chloro-2-(6-fluoro-3-pyridinyl)-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118043832
8-chloro-2-(4-fluoro-3-pyridinyl)-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118043848
8-chloro-2-(5-fluoro-3-pyridinyl)-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118043850
8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118043852
8-chloro-2-(2-fluoro-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044016
8-chloro-2-(6-fluoro-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044017
8-chloro-2-(2-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044426
8-chloro-2-(6-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044447
8-chloro-2-(4-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044476

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 157120910) is 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1nc(F)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc(F)[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is AHYQABGGAJFRGB-PUATWRABSA-N. The full InChI is InChI=1S/C23H17ClFN5O.2C22H16ClFN6O.C22H18ClN7O.C22H17ClN6O/c1-13(29-22-20-17(25)11-26-21(20)27-12-28-22)18-10-14-6-5-9-16(24)19(14)23(31)30(18)15-7-3-2-4-8-15;1-12(27-19-18-20(26-11-25-19)29-22(24)28-18)16-10-13-6-5-9-15(23)17(13)21(31)30(16)14-7-3-2-4-8-14;2*1-12(27-20-18-19(26-11-25-18)28-22(24)29-20)16-10-13-6-5-9-15(23)17(13)21(31)30(16)14-7-3-2-4-8-14;1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,26,27,28,29);2*2-12H,1H3,(H2,25,26,27,28,29);2-12H,1H3,(H4,24,25,26,27,28,29);2-13H,1H3,(H2,24,25,26,27,28)/t13-;3*12-;13-/m00000/s1.
What are the key properties of 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 2152.36 g/mol, XLogP of 23.02, 20 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 157120910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).