3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane

C47H47ClN14O2 — CID 158980434

IUPAC3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane
SMILESC.Cc1cccc2cc(C(C)N)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(C(C)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.Nc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C23H21N7O.C18H18N2O.C5H4ClN5.CH4/c1-13-7-6-8-15-11-17(30(22(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(26-12-25-19)28-23(24)29-21;1-12-7-6-8-14-11-16(13(2)19)20(18(21)17(12)14)15-9-4-3-5-10-15;6-3-2-4(9-1-8-2)11-5(7)10-3;/h3-12,14H,1-2H3,(H4,24,25,26,27,28,29);3-11,13H,19H2,1-2H3;1H,(H3,7,8,9,10,11);1H4
InChIKeyJOXUTOFEHPJQLE-UHFFFAOYSA-N
MW875.44 g/mol
LogP8.26
Rot. Bonds6

About 3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane

3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane (PubChem CID 158980434) has the molecular formula C47H47ClN14O2 and a molecular weight of 875.44 g/mol. Its IUPAC name is 3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane.

Molecular Properties

Compound Name3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane
PubChem CID158980434
Molecular FormulaC47H47ClN14O2
Molecular Weight875.44 g/mol
Exact Mass874.37
IUPAC Name3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane
SMILESC.Cc1cccc2cc(C(C)N)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(C(C)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.Nc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C23H21N7O.C18H18N2O.C5H4ClN5.CH4/c1-13-7-6-8-15-11-17(30(22(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(26-12-25-19)28-23(24)29-21;1-12-7-6-8-14-11-16(13(2)19)20(18(21)17(12)14)15-9-4-3-5-10-15;6-3-2-4(9-1-8-2)11-5(7)10-3;/h3-12,14H,1-2H3,(H4,24,25,26,27,28,29);3-11,13H,19H2,1-2H3;1H,(H3,7,8,9,10,11);1H4
InChIKeyJOXUTOFEHPJQLE-UHFFFAOYSA-N
XLogP8.26
TPSA243.01 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500875.44
LogP ≤ 58.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane with MolForge

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Launch Full Analysis

Related Compounds

3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038
2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
CID 11611303
8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 159553330
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 54673225
8-ethenyl-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615528
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427672
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615541

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane?
The IUPAC name of 3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane (CID 158980434) is 3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane.
What is the SMILES notation for 3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane?
The canonical SMILES for 3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane is C.Cc1cccc2cc(C(C)N)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(C(C)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.Nc1nc(Cl)c2[nH]cnc2n1.
What is the InChIKey of 3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane?
The InChIKey is JOXUTOFEHPJQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O.C18H18N2O.C5H4ClN5.CH4/c1-13-7-6-8-15-11-17(30(22(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(26-12-25-19)28-23(24)29-21;1-12-7-6-8-14-11-16(13(2)19)20(18(21)17(12)14)15-9-4-3-5-10-15;6-3-2-4(9-1-8-2)11-5(7)10-3;/h3-12,14H,1-2H3,(H4,24,25,26,27,28,29);3-11,13H,19H2,1-2H3;1H,(H3,7,8,9,10,11);1H4.
What are the key properties of 3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane?
3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane has a molecular weight of 875.44 g/mol, XLogP of 8.26, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane is sourced from PubChem (CID 158980434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).