[2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C34H35FN6O3 — CID 68816895

IUPAC[2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(=O)N3CCC(O)C3)[nH]2)c1F
InChIInChI=1S/C34H35FN6O3/c1-3-20-15-27(30(35)29(16-20)44-4-2)31(39-22-9-10-24-21(17-22)11-13-37-32(24)36)33-38-18-28(40-33)25-7-5-6-8-26(25)34(43)41-14-12-23(42)19-41/h5-11,13,15-18,23,31,39,42H,3-4,12,14,19H2,1-2H3,(H2,36,37)(H,38,40)
InChIKeyJIINIIOWZJOGJG-UHFFFAOYSA-N
MW594.69 g/mol
LogP5.72
Rot. Bonds9

About [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 68816895) has the molecular formula C34H35FN6O3 and a molecular weight of 594.69 g/mol. Its IUPAC name is [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID68816895
Molecular FormulaC34H35FN6O3
Molecular Weight594.69 g/mol
Exact Mass594.28
IUPAC Name[2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(=O)N3CCC(O)C3)[nH]2)c1F
InChIInChI=1S/C34H35FN6O3/c1-3-20-15-27(30(35)29(16-20)44-4-2)31(39-22-9-10-24-21(17-22)11-13-37-32(24)36)33-38-18-28(40-33)25-7-5-6-8-26(25)34(43)41-14-12-23(42)19-41/h5-11,13,15-18,23,31,39,42H,3-4,12,14,19H2,1-2H3,(H2,36,37)(H,38,40)
InChIKeyJIINIIOWZJOGJG-UHFFFAOYSA-N
XLogP5.72
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone with MolForge

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Related Compounds

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 90298273
2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]benzamide
CID 57803776
2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]-N,N-dimethylbenzamide
CID 57804045
2-[2-[(4-carbamimidoylanilino)-(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]-1H-imidazol-5-yl]-N-methylbenzamide
CID 57804057
CID 68472574
CID 68472574
1-[4-(4-hydroxypentyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 155528823
3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 58200333
3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N-methylisoquinoline-6-carboxamide
CID 73388855
3-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyanilino]-N,N-dimethylisoquinoline-6-carboxamide
CID 73389106
3-(2-ethoxy-5-fluoro-4-pyridinyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463472
2-(4-fluorophenyl)-3-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463474
3-(5-ethoxy-2-fluorophenyl)-2-(4-fluorophenyl)-N-[3-(1H-imidazol-2-yl)propyl]quinoxaline-6-carboxamide
CID 118463479

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 68816895) is [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2ncc(-c3ccccc3C(=O)N3CCC(O)C3)[nH]2)c1F.
What is the InChIKey of [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is JIINIIOWZJOGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O3/c1-3-20-15-27(30(35)29(16-20)44-4-2)31(39-22-9-10-24-21(17-22)11-13-37-32(24)36)33-38-18-28(40-33)25-7-5-6-8-26(25)34(43)41-14-12-23(42)19-41/h5-11,13,15-18,23,31,39,42H,3-4,12,14,19H2,1-2H3,(H2,36,37)(H,38,40).
What are the key properties of [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 594.69 g/mol, XLogP of 5.72, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[(1-aminoisoquinolin-6-yl)amino]-(3-ethoxy-5-ethyl-2-fluorophenyl)methyl]-1H-imidazol-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 68816895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).