8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one

C115H94Cl5N29O5 — CID 157393113

IUPAC8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1ncnc2c1ncn2C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2[nH]cnc2n1.Cc1nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2[nH]1.Cc1nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2[nH]1.[2H]c1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)nccc2[nH]1
InChIInChI=1S/4C23H19ClN6O.C23H18ClN5O/c1-14(28-21-20-22(26-12-25-21)29(2)13-27-20)18-11-15-7-6-10-17(24)19(15)23(31)30(18)16-8-4-3-5-9-16;2*1-13(27-21-20-22(26-12-25-21)29-14(2)28-20)18-11-15-7-6-10-17(24)19(15)23(31)30(18)16-8-4-3-5-9-16;1-13(27-22-20-21(26-12-25-20)28-14(2)29-22)18-11-15-7-6-10-17(24)19(15)23(31)30(18)16-8-4-3-5-9-16;1-14(28-22-21-18(10-11-25-22)26-13-27-21)19-12-15-6-5-9-17(24)20(15)23(30)29(19)16-7-3-2-4-8-16/h3-14H,1-2H3,(H,25,26,28);3*3-13H,1-2H3,(H2,25,26,27,28,29);2-14H,1H3,(H,25,28)(H,26,27)/t14-;3*13-;14-/m00000/s1/i;;;;13D
InChIKeyBMGCLZVANFFNDO-GZDGTSGRSA-N
MW2140.49 g/mol
LogP23.96
Rot. Bonds20

About 8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one

8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 157393113) has the molecular formula C115H94Cl5N29O5 and a molecular weight of 2140.49 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID157393113
Molecular FormulaC115H94Cl5N29O5
Molecular Weight2140.49 g/mol
Exact Mass2136.65
IUPAC Name8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1ncnc2c1ncn2C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2[nH]cnc2n1.Cc1nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2[nH]1.Cc1nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2[nH]1.[2H]c1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)nccc2[nH]1
InChIInChI=1S/4C23H19ClN6O.C23H18ClN5O/c1-14(28-21-20-22(26-12-25-21)29(2)13-27-20)18-11-15-7-6-10-17(24)19(15)23(31)30(18)16-8-4-3-5-9-16;2*1-13(27-21-20-22(26-12-25-21)29-14(2)28-20)18-11-15-7-6-10-17(24)19(15)23(31)30(18)16-8-4-3-5-9-16;1-13(27-22-20-21(26-12-25-20)28-14(2)29-22)18-11-15-7-6-10-17(24)19(15)23(31)30(18)16-8-4-3-5-9-16;1-14(28-22-21-18(10-11-25-22)26-13-27-21)19-12-15-6-5-9-17(24)20(15)23(30)29(19)16-7-3-2-4-8-16/h3-14H,1-2H3,(H,25,26,28);3*3-13H,1-2H3,(H2,25,26,27,28,29);2-14H,1H3,(H,25,28)(H,26,27)/t14-;3*13-;14-/m00000/s1/i;;;;13D
InChIKeyBMGCLZVANFFNDO-GZDGTSGRSA-N
XLogP23.96
TPSA418.70 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002140.49
LogP ≤ 523.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Analyze 8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

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
8-chloro-2-(5-fluoro-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044477

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one (CID 157393113) is 8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one is C[C@H](Nc1ncnc2c1ncn2C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2[nH]cnc2n1.Cc1nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2[nH]1.Cc1nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2[nH]1.[2H]c1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)nccc2[nH]1.
What is the InChIKey of 8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is BMGCLZVANFFNDO-GZDGTSGRSA-N. The full InChI is InChI=1S/4C23H19ClN6O.C23H18ClN5O/c1-14(28-21-20-22(26-12-25-21)29(2)13-27-20)18-11-15-7-6-10-17(24)19(15)23(31)30(18)16-8-4-3-5-9-16;2*1-13(27-21-20-22(26-12-25-21)29-14(2)28-20)18-11-15-7-6-10-17(24)19(15)23(31)30(18)16-8-4-3-5-9-16;1-13(27-22-20-21(26-12-25-20)28-14(2)29-22)18-11-15-7-6-10-17(24)19(15)23(31)30(18)16-8-4-3-5-9-16;1-14(28-22-21-18(10-11-25-22)26-13-27-21)19-12-15-6-5-9-17(24)20(15)23(30)29(19)16-7-3-2-4-8-16/h3-14H,1-2H3,(H,25,26,28);3*3-13H,1-2H3,(H2,25,26,27,28,29);2-14H,1H3,(H,25,28)(H,26,27)/t14-;3*13-;14-/m00000/s1/i;;;;13D.
What are the key properties of 8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 2140.49 g/mol, XLogP of 23.96, 20 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[(2-deuterio-1H-imidazo[4,5-c]pyridin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(8-methyl-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 157393113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).