2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide

C60H58F2N12O4 — CID 161485634

IUPAC2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide
SMILESCCOc1cc(CC)cc([C@@H](Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)c1F.CCOc1cc(CC)cc([C@H](Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)c1F
InChIInChI=1S/2C30H29FN6O2/c2*1-3-17-13-23(26(31)25(14-17)39-4-2)27(36-19-9-10-20-18(15-19)11-12-34-28(20)32)30-35-16-24(37-30)21-7-5-6-8-22(21)29(33)38/h2*5-16,27,36H,3-4H2,1-2H3,(H2,32,34)(H2,33,38)(H,35,37)/t2*27-/m10/s1
InChIKeyWEYAQELILUDISF-KXHLAXDASA-N
MW1049.20 g/mol
LogP11.22
Rot. Bonds18

About 2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide

2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide (PubChem CID 161485634) has the molecular formula C60H58F2N12O4 and a molecular weight of 1049.20 g/mol. Its IUPAC name is 2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide.

Molecular Properties

Compound Name2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide
PubChem CID161485634
Molecular FormulaC60H58F2N12O4
Molecular Weight1049.20 g/mol
Exact Mass1048.47
IUPAC Name2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide
SMILESCCOc1cc(CC)cc([C@@H](Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)c1F.CCOc1cc(CC)cc([C@H](Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)c1F
InChIInChI=1S/2C30H29FN6O2/c2*1-3-17-13-23(26(31)25(14-17)39-4-2)27(36-19-9-10-20-18(15-19)11-12-34-28(20)32)30-35-16-24(37-30)21-7-5-6-8-22(21)29(33)38/h2*5-16,27,36H,3-4H2,1-2H3,(H2,32,34)(H2,33,38)(H,35,37)/t2*27-/m10/s1
InChIKeyWEYAQELILUDISF-KXHLAXDASA-N
XLogP11.22
TPSA263.88 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001049.20
LogP ≤ 511.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide with MolForge

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Related Compounds

2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(5-ethyl-2-fluoro-3-propoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87584865
2-[2-[[(1-aminoisoquinolin-6-yl)amino]-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl]methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87585645
[2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]methanol;bis(2,2,2-trifluoroacetic acid)
CID 87585718
methyl 2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]-3-methylbenzoate;bis(2,2,2-trifluoroacetic acid)
CID 87705796
2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(2-fluoro-5-methoxyphenyl)methyl]-1H-imidazol-5-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87585073
6-N-[[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]-(5-phenyl-1H-imidazol-2-yl)methyl]isoquinoline-1,6-diamine;bis(2,2,2-trifluoroacetic acid)
CID 158450725
6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone
CID 143240906
2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 87585818
3-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-4-phenylimidazol-1-yl]-N,N-dimethylpropanamide;bis(2,2,2-trifluoroacetic acid)
CID 87586347
[6-[[(4-bromo-1-tritylimidazol-2-yl)-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]amino]isoquinolin-1-yl]-carboxycarbamic acid
CID 68815089
2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide
CID 90783468
ethyl 2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzoate;bis(2,2,2-trifluoroacetic acid)
CID 87586403

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide?
The IUPAC name of 2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide (CID 161485634) is 2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide.
What is the SMILES notation for 2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide?
The canonical SMILES for 2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide is CCOc1cc(CC)cc([C@@H](Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)c1F.CCOc1cc(CC)cc([C@H](Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(N)=O)[nH]2)c1F.
What is the InChIKey of 2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide?
The InChIKey is WEYAQELILUDISF-KXHLAXDASA-N. The full InChI is InChI=1S/2C30H29FN6O2/c2*1-3-17-13-23(26(31)25(14-17)39-4-2)27(36-19-9-10-20-18(15-19)11-12-34-28(20)32)30-35-16-24(37-30)21-7-5-6-8-22(21)29(33)38/h2*5-16,27,36H,3-4H2,1-2H3,(H2,32,34)(H2,33,38)(H,35,37)/t2*27-/m10/s1.
What are the key properties of 2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide?
2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide has a molecular weight of 1049.20 g/mol, XLogP of 11.22, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(R)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide;2-[2-[(S)-[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]benzamide is sourced from PubChem (CID 161485634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).